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Chemical compound deep data list
Complete List of Deep Data
Full Dataset per Single Chemical Compound
Chemical Compound
Property Data
Spectra Data
Molecular Descriptor Data
Quantum Data
- More than 2,100 datasets are available per single chemical compound as listed below.
- To obtain the Deep Data listed below, two simple options (i.e. Delivery and Subscription) are available to choose from. Have a look at the ‘how to obtain Deep Data’ page for more information. View How to Obtain Deep Data
- The Deep Data listed below are originated from QSQN & QN technology, which have been commercialized into Mol-Instincts database and ChemRTP. Mol-Instincts provides the Deep Data determined by QSQN technology, quantum chemical computations, and/or traditional methods, while ChemRTP provides the Deep Data by QN technology alone.
- The QSQN Example shown in the tables below provides the comparison between the QSQN value and the refined experimental data determined by the analysis of multiple experimental data. The Mol-In Sample and the ChemRTP Sample provide some sample data for selected compounds.
- As of October 2022, 4+ million chemical compounds have been processed by QSQN technology and stored in the Mol-instincts database. Over 100,000 compounds are being continuously added per month. The Deep Data for those compounds are therefore instantly available. The compound availability can easily be checked by searching the compound at Mol-Instincts database.
- If the compounds you need are not available yet in the Mol-Instincts Database, please request custom compounds described in the Deep Services page.
Property Data
Constant Thermo-Physicochemical, Thermodynamic, and Transport Properties (34)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Physicochemical Data (Constant)”
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image
| Code# | Data Name | Determined by* | Example & Samples | ||
|---|---|---|---|---|---|
| PC1 | Absolute Entropy of Ideal Gas at 298.15 K and 1 bar | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC2 | Acentric Factor | QSQN, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC3 | Critical Compressibility Factor | QSQN, Joback2, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC4 | Critical Pressure | QSQN, Joback2, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC5 | Critical Temperature | QSQN, Joback2, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC6 | Critical Volume | QSQN, Joback2, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC7 | Dipole Moment | Quantum Chemistry | QM Example | Mol-In Sample | |
| PC8 | Electron Affinity | QSQN | QSQN Example | Mol-In Sample | |
| PC9 | Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K | QSQN, Joback2, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC10 | Enthalpy (Heat) of Fusion at Melting Point** | QSQN, Joback2 | QSQN Example | Mol-In Sample | |
| PC11 | Flash Point | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC12 | Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar | QSQN, Joback2, Gani1 | QSQN Example | Mol-In Sample | |
| PC13 | Heat (Enthalpy) of Vaporization at 298.15 K | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC14 | Heat (Enthalpy) of Vaporization at Normal Boiling Point | QSQN, Joback2, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC15 | Ionization Potential | QSQN | QSQN Example | Mol-In Sample | |
| PC16 | Liquid Density at Normal Boiling Point | QSQN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC17 | Liquid Molar Volume at 298.15 K | QSQN, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC18 | Lower Flammability Limit Temperature | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC19 | Lower Flammability Limit Volume Percent | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC20 | Magnetic Susceptibility | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC21 | Net Standard State Enthalpy (Heat) of Combustion at 298.15 K*** | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC22 | Normal Boiling Point | QSQN, Joback2, Gani1, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC23 | Parachor | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC24 | Polarizability | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC25 | Radius of Gyration | Quantum Chemistry | Mol-In Sample | ||
| PC26 | Refractive Index | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC27 | Solubility Parameter at 298.15 K | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC28 | Standard State Absolute Entropy at 298.15 K and 1 bar | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC29 | Standard State Enthalpy (Heat) of Formation at 298.15 K and 1 bar | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC30 | Standard State Gibbs Energy of Formation at 298.15 K and 1 bar | QSQN | QSQN Example | Mol-In Sample | |
| PC31 | Upper Flammability Limit Temperature | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC32 | Upper Flammability Limit Volume Percent | QSQN, QN | QSQN Example | Mol-In Sample | ChemRTP Sample |
| PC33 | van der Waals Area | Quantum Chemistry | Mol-In Sample | ||
| PC34 | van der Waals Reduced Volume | Quantum Chemistry | Mol-In Sample | ||
*QN data are originated from ChemRTP, and the rest of the data are from Mol-Instincts database.
**Available only for the chemical compounds consisting of C, H, N, O, and S atoms.
*** Available only for the chemical compounds consisting of C, H, N, O, S, F, Cl, Br, and I atoms.
1 Constantinou, L.; Gani, R. A New Group Contribution Method for the Estimation of Properties of Pure Compounds. AIChE J. 1994, 40, 1697–1710.
2 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.
**Available only for the chemical compounds consisting of C, H, N, O, and S atoms.
*** Available only for the chemical compounds consisting of C, H, N, O, S, F, Cl, Br, and I atoms.
1 Constantinou, L.; Gani, R. A New Group Contribution Method for the Estimation of Properties of Pure Compounds. AIChE J. 1994, 40, 1697–1710.
2 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.
Temperature Dependent Thermo-Physicochemical, Thermodynamic, and Transport Properties (11)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Physicochemical Data (Temp. Dependent)”
| Code# | Data Name | Determined by* | Example & Samples | |
|---|---|---|---|---|
| PT1 | Heat Capacity of Ideal Gas | QSQN, Joback1 | QSQN Example | Mol-In Sample |
| PT2 | Heat Capacity of Liquid | QSQN, Bondi2 | QSQN Example | Mol-In Sample |
| PT3 | Heat of Vaporization | QSQN, Watson3 | QSQN Example | Mol-In Sample |
| PT4 | Liquid Density | QSQN, Rackett4, Gunn-Yamada5 | QSQN Example | Mol-In Sample |
| PT5 | Second Virial Coefficient | QSQN, Mccann6 | QSQN Example | Mol-In Sample |
| PT6 | Surface Tension | QSQN, Brock-Bird7, Miller8 | QSQN Example | Mol-In Sample |
| PT7 | Thermal Conductivity of Gas | QSQN, Misic-Thodos9, Mod-Eucken10 | QSQN Example | Mol-In Sample |
| PT8 | Thermal Conductivity of Liquid | QSQN, Sato-Riedel11 | QSQN Example | Mol-In Sample |
| PT9 | Vapor Pressure of Liquid | QSQN, Riedel12 | QSQN Example | Mol-In Sample |
| PT10 | Viscosity of Gas | QSQN, Reichenberg13 | QSQN Example | Mol-In Sample |
| PT11 | Viscosity of Liquid | QSQN, Letsou-Stiel14, Joback1, Orrick-Erbar15 | QSQN Example | Mol-In Sample |
*From Mol-Instincts database.
1 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.
2 Bondi, A. Estimation of Heat Capacity of Liquids. Ind. Eng. Chem. Fundamen. 1966, 5, 442-449.
3 Watson, K. M. Thermodynamics of the liquid state, Ind. Eng. Chem. 1943, 35, 398-406.
4 Rackett, H. G. Equation of state for saturated liquids, J. Chem. Eng. Data, 1970, 15, 514-517.
5 Gunn, R. D.; Yamada, T. A corresponding states correlation of saturated liquid volumes. AIChE J. 1971, 17, 1341-1345.
6 McCann, D. W.; Danner R. P. Prediction of Second Virial Coefficients of Organic Compounds by a Group Contribution Method, Ind. Eng. Chem. Process Des. Dev. 1984, 23. 529-533.
7 Brock, J. R.; Bird, R. B. Surface Tension and the Principle of Corresponding States, AIChE J. 1955, 1, 174-177.
8 Miller, D. G.; Thodos, G. Correspondence. Reduced Frost-Kalkwarf Vapor Pressure Equation, Ind. Eng. Chem. Fundamen. 1963, 2, 78-80.
9 Misic, D.; Thodos, G. Atmospheric Thermal Conductivities of Gases of Simple Molecular Structure, J. Chem. Eng. Data, 1963, 8, 540-544.
10 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp10.3.
11 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987.
12 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp 7.9.
13 Reichenberg, D. AIChE J. 1973, 19, 854.; Reichenberg, D. AIChE J. 1975, 21, 181.
14 Letsou, A.; Stiel, L. I. Viscosity of saturated nonpolar liquids at elevated pressures. AIChE J. 1973, 19, 409-411.
15 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987; pp 456.
1 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.
2 Bondi, A. Estimation of Heat Capacity of Liquids. Ind. Eng. Chem. Fundamen. 1966, 5, 442-449.
3 Watson, K. M. Thermodynamics of the liquid state, Ind. Eng. Chem. 1943, 35, 398-406.
4 Rackett, H. G. Equation of state for saturated liquids, J. Chem. Eng. Data, 1970, 15, 514-517.
5 Gunn, R. D.; Yamada, T. A corresponding states correlation of saturated liquid volumes. AIChE J. 1971, 17, 1341-1345.
6 McCann, D. W.; Danner R. P. Prediction of Second Virial Coefficients of Organic Compounds by a Group Contribution Method, Ind. Eng. Chem. Process Des. Dev. 1984, 23. 529-533.
7 Brock, J. R.; Bird, R. B. Surface Tension and the Principle of Corresponding States, AIChE J. 1955, 1, 174-177.
8 Miller, D. G.; Thodos, G. Correspondence. Reduced Frost-Kalkwarf Vapor Pressure Equation, Ind. Eng. Chem. Fundamen. 1963, 2, 78-80.
9 Misic, D.; Thodos, G. Atmospheric Thermal Conductivities of Gases of Simple Molecular Structure, J. Chem. Eng. Data, 1963, 8, 540-544.
10 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp10.3.
11 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987.
12 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp 7.9.
13 Reichenberg, D. AIChE J. 1973, 19, 854.; Reichenberg, D. AIChE J. 1975, 21, 181.
14 Letsou, A.; Stiel, L. I. Viscosity of saturated nonpolar liquids at elevated pressures. AIChE J. 1973, 19, 409-411.
15 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987; pp 456.
Pharmaceutical Properties (13)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Pharmaceutical Data”
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image > View Data
| Code# | Data Name | Determined by* | *Samples | |
|---|---|---|---|---|
| PP1 | Activity Score for GPCR Ligands | Bayesian Statistics Based | Mol-In Sample | |
| PP2 | Activity Score for Ion Channel Modulators | Bayesian Statistics Based | Mol-In Sample | |
| PP3 | Activity Score for Kinase Inhibitors | Bayesian Statistics Based | Mol-In Sample | |
| PP4 | Activity Score for Nuclear Receptor Ligands | Bayesian Statistics Based | Mol-In Sample | |
| PP5 | Drug-Likeness | Definition | Mol-In Sample | |
| PP6 | Ghose-Crippen Molar Refractivity | Definition | Mol-In Sample | |
| PP7 | Ghose-Crippen Octanol-Water Partition Coeff. (logP) | Definition | Mol-In Sample | |
| PP8 | Lipinski Alert Index | Definition | Mol-In Sample | |
| PP9 | LogP (Octanol-Water Partition Coefficient) | QSQN | Mol-In Sample | |
| PP10 | LogS (Water Solubility) | QSQN,QN | Mol-In Sample | ChemRTP Sample |
| PP11 | Moriguchi Octanol-Water Partition Coeff. (logP) | Definition | Mol-In Sample | |
| PP12 | Number of Acceptor Atoms for H-bonds (N,O) | Definition | Mol-In Sample | |
| PP13 | Number of Donor Atoms for H-bonds (N,O) | Definition | Mol-In Sample | |
*QN data are originated from ChemRTP, and the rest of the data are from Mol-Instincts database.
IK-Cape File for Process Simulation Software, e.g., AspenPlus (Downloadable)
If the built-in property database of your process simulation software does not contain the chemical compound(s) you need, simply load this IK-CAPE file into your software and continue working. You can obtain IK-CAPE file by downloading it from Mol-Instincts website after subscription or request delivery service.
Code# for Deep Data Delivery Service: ICF0
IK-Cape File Sample Download Location: Click Mol-In Sample > “View Our Data” > “Download IK-Cape File for Process Simulation (IKC)" button located at below the 2D image of the chemical compound
(IMPORTANT) Note for All IK-Cape file users: By using the sample IK-Cape files available in Mol-In Sample, please test and verify if the IK-Cape file provided from us is working properly with your software before order.
Spectra Data
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Spectra Data”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| S1 | IR (Infrared) Spectra | Quantum Chemistry | Mol-In Sample |
| S2 | Downloadable IR (Infrared) JDX file | Quantum Chemistry | Mol-In Sample |
| S3 | NMR (Nuclear Magnetic Resonance) Spectra | Quantum Chemistry | Mol-In Sample |
| S4 | VCD (Vibrational Circular Dichroism) Spectra | Quantum Chemistry | Mol-In Sample |
*From Mol-Instincts database.
Quantum Data
Quantum Chemical Computation Data (60)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Quantum Chemical Computation Data”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| QC1 | Number of Atoms | Quantum Chemistry | Mol-In Sample |
| QC2 | Charge | Quantum Chemistry | Mol-In Sample |
| QC3 | Spin Multiplicity | Quantum Chemistry | Mol-In Sample |
| QC4 | Number of Electrons | Quantum Chemistry | Mol-In Sample |
| QC5 | Number of Alpha Electrons | Quantum Chemistry | Mol-In Sample |
| QC6 | Number of Beta Electrons | Quantum Chemistry | Mol-In Sample |
| QC7 | Number of Basis Functions | Quantum Chemistry | Mol-In Sample |
| QC8 | Number of Contracted Shells | Quantum Chemistry | Mol-In Sample |
| QC9 | Highest Angular Momentum | Quantum Chemistry | Mol-In Sample |
| QC10 | Largest Degree of Contraction | Quantum Chemistry | Mol-In Sample |
| QC11 | number of primitive shells | Quantum Chemistry | Mol-In Sample |
| QC12 | Virial Ratio | Quantum Chemistry | Mol-In Sample |
| QC13 | Total Energy | Quantum Chemistry | Mol-In Sample |
| QC14 | Atomic Numbers | Quantum Chemistry | Mol-In Sample |
| QC15 | Nuclear Charges | Quantum Chemistry | Mol-In Sample |
| QC16 | Cartesian Coordinate | Quantum Chemistry | Mol-In Sample |
| QC17 | Cartesian Gradient | Quantum Chemistry | Mol-In Sample |
| QC18 | Cartesian Force Constants | Quantum Chemistry | Mol-In Sample |
| QC19 | Dipole Moment | Quantum Chemistry | Mol-In Sample |
| QC20 | Mulliken Charges | Quantum Chemistry | Mol-In Sample |
| QC21 | Integer Atom Types | Quantum Chemistry | Available upon request |
| QC22 | MM (Molecular Mechanics) Charges | Quantum Chemistry | Available upon request |
| QC23 | Integer Atomic Weights | Quantum Chemistry | Available upon request |
| QC24 | Real Atomic Weights | Quantum Chemistry | Available upon request |
| QC25 | Atom Residue Info | Quantum Chemistry | Available upon request |
| QC26 | Atom Fragment Info | Quantum Chemistry | Available upon request |
| QC27 | Atom Residue Num | Quantum Chemistry | Available upon request |
| QC28 | Nuclear Spins | Quantum Chemistry | Available upon request |
| QC29 | Nuclear ZEFF (Effective Charge) | Quantum Chemistry | Available upon request |
| QC30 | Nuclear QMom (Quadrupole Moment) | Quantum Chemistry | Available upon request |
| QC31 | Nuclear GFac (Magnetic Moment) | Quantum Chemistry | Available upon request |
| QC32 | MicOpt | Quantum Chemistry | Available upon request |
| QC33 | Constraint Structure | Quantum Chemistry | Available upon request |
| QC34 | ONIOM Charges | Quantum Chemistry | Available upon request |
| QC35 | ONIOM Spin Multiplicities | Quantum Chemistry | Available upon request |
| QC36 | Atom Layers | Quantum Chemistry | Available upon request |
| QC37 | Atom Modifiers | Quantum Chemistry | Available upon request |
| QC38 | Integer Atom Modified Types | Quantum Chemistry | Available upon request |
| QC39 | Link Atoms | Quantum Chemistry | Available upon request |
| QC40 | Atom Modified MM (Molecular Mechanics) Charges | Quantum Chemistry | Available upon request |
| QC41 | Link Distances | Quantum Chemistry | Available upon request |
| QC42 | NBond (Formal Number of Bonds) | Quantum Chemistry | Available upon request |
| QC43 | IBond Connectivity Information (Integer) | Quantum Chemistry | Available upon request |
| QC44 | RBond Connectivity Information (Real) | Quantum Chemistry | Available upon request |
| QC45 | Shell Types | Quantum Chemistry | Available upon request |
| QC46 | Number of Primitives Per Shell | Quantum Chemistry | Available upon request |
| QC47 | Shell to Atom Map | Quantum Chemistry | Available upon request |
| QC48 | Primitive Exponents | Quantum Chemistry | Available upon request |
| QC49 | Contraction Coefficients | Quantum Chemistry | Available upon request |
| QC50 | Contraction Coefficients for P Portion of S=P Shells | Quantum Chemistry | Available upon request |
| QC51 | Coordinates of Each Shell | Quantum Chemistry | Available upon request |
| QC52 | Alpha Orbital Energies | Quantum Chemistry | Available upon request |
| QC53 | Beta Orbital Energies | Quantum Chemistry | Available upon request |
| QC54 | NMR Shielding | Quantum Chemistry | Available upon request |
| QC55 | Spin-Rotation Tensors | Quantum Chemistry | Available upon request |
| QC56 | QEq (Charge Equilibration) Coupling Tensors | Quantum Chemistry | Available upon request |
| QC57 | Optimization Point: 1 Results for Each Geometry | Quantum Chemistry | Available upon request |
| QC58 | Optimization Point: 1 Geometries | Quantum Chemistry | Available upon request |
| QC59 | Optimization Point: 1 Gradient at Each Geometry | Quantum Chemistry | Available upon request |
| QC60 | Optimization Number of Geometries | Quantum Chemistry | Available upon request |
*From Mol-Instincts database.
3D Visualization, Animation & Analysis (11)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “3D Visualization, Animation & Analysis”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| QP1 | Optimized 3D Structure Data | Quantum Chemistry | Mol-In Sample |
| QP2 | Optimized 3D Structure Image | Quantum Chemistry | Mol-In Sample |
| QP3 | Optimized 3D Structure Interactive Visualization | Quantum Chemistry | Mol-In Sample |
| QP4 | Optimized 3D Structure Bond Length and Bond Angle Measurement | Quantum Chemistry | Mol-In Sample |
| QP5 | Vibrational Frequency Data | Quantum Chemistry | Mol-In Sample |
| QP6 | Vibrational Frequency 3D Image | Quantum Chemistry | Mol-In Sample |
| QP7 | Vibrational Frequency Interactive Visualization | Quantum Chemistry | Mol-In Sample |
| QP8 | Vibrational Frequency 3D Animation | Quantum Chemistry | Mol-In Sample |
| QP9 | Molecular Orbitals 2D Image | Quantum Chemistry | Mol-In Sample |
| QP10 | Molecular Orbitals 3D Image | Quantum Chemistry | Mol-In Sample |
| QP11 | Molecular Orbitals Interactive Visualization | Quantum Chemistry | Mol-In Sample |
*From Mol-Instincts database.
Quantum Chemical Descriptors (156)
Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “23. Quantum Chemical”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| QD1 | No. of Occupied Electronic Levels | Quantum Chemistry | Mol-In Sample |
| QD2 | No. of Occupied Electronic Levels / No. of Atoms | Quantum Chemistry | Mol-In Sample |
| QD3 | HOMO-1 Energy | Quantum Chemistry | Mol-In Sample |
| QD4 | HOMO Energy | Quantum Chemistry | Mol-In Sample |
| QD5 | LUMO Energy | Quantum Chemistry | Mol-In Sample |
| QD6 | LUMO+1 Energy | Quantum Chemistry | Mol-In Sample |
| QD7 | HOMO - LUMO Energy Gap | Quantum Chemistry | Mol-In Sample |
| QD8 | Min Nucleophilic Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD9 | Max Nucleophilic Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD10 | Average Nucleophilic Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD11 | Min Nucleophilic Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD12 | Max Nucleophilic Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD13 | Average Nucleophilic Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD14 | Min Nucleophilic Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD15 | Max Nucleophilic Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD16 | Average Nucleophilic Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD17 | Min Nucleophilic Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD18 | Max Nucleophilic Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD19 | Average Nucleophilic Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD20 | Min Electrophilic Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD21 | Max Electrophilic Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD22 | Average Electrophilic Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD23 | Min Electrophilic Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD24 | Max Electrophilic Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD25 | Average Electrophilic Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD26 | Min Electrophilic Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD27 | Max Electrophilic Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD28 | Average Electrophilic Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD29 | Min Electrophilic Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD30 | Max Electrophilic Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD31 | Average Electrophilic Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD32 | Min 1-Electron Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD33 | Max 1-Electron Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD34 | Average 1-Electron Reactivity Index (S) | Quantum Chemistry | Mol-In Sample |
| QD35 | Min 1-Electron Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD36 | Max 1-Electron Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD37 | Average 1-Electron Reactivity Index (N) | Quantum Chemistry | Mol-In Sample |
| QD38 | Min 1-Electron Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD39 | Max 1-Electron Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD40 | Average 1-Electron Reactivity Index (C) | Quantum Chemistry | Mol-In Sample |
| QD41 | Min 1-Electron Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD42 | Max 1-Electron Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD43 | Average 1-Electron Reactivity Index (O) | Quantum Chemistry | Mol-In Sample |
| QD44 | Max Net Atomic Charge (S) | Quantum Chemistry | Mol-In Sample |
| QD45 | Min Net Atomic Charge (S) | Quantum Chemistry | Mol-In Sample |
| QD46 | Max Net Atomic Charge (N) | Quantum Chemistry | Mol-In Sample |
| QD47 | Min Net Atomic Charge (N) | Quantum Chemistry | Mol-In Sample |
| QD48 | Max Net Atomic Charge (C) | Quantum Chemistry | Mol-In Sample |
| QD49 | Min Net Atomic Charge (C) | Quantum Chemistry | Mol-In Sample |
| QD50 | Max Net Atomic Charge (O) | Quantum Chemistry | Mol-In Sample |
| QD51 | Min Net Atomic Charge (O) | Quantum Chemistry | Mol-In Sample |
| QD52 | Max Net Atomic Charge (H) | Quantum Chemistry | Mol-In Sample |
| QD53 | Min Net Atomic Charge (H) | Quantum Chemistry | Mol-In Sample |
| QD54 | Max Net Atomic Charge | Quantum Chemistry | Mol-In Sample |
| QD55 | Min Net Atomic Charge | Quantum Chemistry | Mol-In Sample |
| QD56 | Total Molecular Dipole | Quantum Chemistry | Mol-In Sample |
| QD57 | Total Point Charge Comp. (Molecular Dipole) | Quantum Chemistry | Mol-In Sample |
| QD58 | Total Hybridization Comp. (Molecular Dipole) | Quantum Chemistry | Mol-In Sample |
| QD59 | Image of The Onsager-Kirkwood Solvation Energy | Quantum Chemistry | Mol-In Sample |
| QD60 | Total Molecular Surface Area | Quantum Chemistry | Mol-In Sample |
| QD61 | Partial Positive Surface Area | Quantum Chemistry | Mol-In Sample |
| QD62 | Partial Negative Surface Area | Quantum Chemistry | Mol-In Sample |
| QD63 | Difference in Charged Partial Surface Areas (PPSA1-PNSA1) | Quantum Chemistry | Mol-In Sample |
| QD64 | Fractional Partial Positive Surface Area (PPSA-1/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD65 | Fractional Partial Negative Surface Area (PNSA-1/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD66 | Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QD67 | Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QD68 | Total Charge Weighted Partial Positive Surface Area | Quantum Chemistry | Mol-In Sample |
| QD69 | Total Charge Weighted Partial Negative Surface Area | Quantum Chemistry | Mol-In Sample |
| QD70 | Difference in Charged Partial Surface Areas (PPSA2-PNSA2) | Quantum Chemistry | Mol-In Sample |
| QD71 | Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD72 | Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD73 | Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QD74 | Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QD75 | Atomic Charge Weighted Partial Positive Surface Area | Quantum Chemistry | Mol-In Sample |
| QD76 | Atomic Charge Weighted Partial Negative Surface Area | Quantum Chemistry | Mol-In Sample |
| QD77 | Difference in Charged Partial Surface Areas (PPSA3-PNSA3) | Quantum Chemistry | Mol-In Sample |
| QD78 | Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD79 | Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD80 | Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QD81 | Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QD82 | Relative Positive Charge (Most Positive Charge / Total Positive Charge) | Quantum Chemistry | Mol-In Sample |
| QD83 | Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) | Quantum Chemistry | Mol-In Sample |
| QD84 | Relative Negative Charge (Most Negative Charge / Total Negative Charge) | Quantum Chemistry | Mol-In Sample |
| QD85 | Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) | Quantum Chemistry | Mol-In Sample |
| QD86 | H-Donors Surface Area | Quantum Chemistry | Mol-In Sample |
| QD87 | Fractional H-Donors Surface Area (HDSA/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD88 | H-Acceptors Surface Area | Quantum Chemistry | Mol-In Sample |
| QD89 | Fractional H-Acceptors Surface Area (HASA/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD90 | H-Bonding Surface Area | Quantum Chemistry | Mol-In Sample |
| QD91 | Fractional H-Bonding Surface Area (HBSA/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD92 | H-Donors Charged Surface Area | Quantum Chemistry | Mol-In Sample |
| QD93 | Fractional H-Donors Charged Surface Area (HDCA/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD94 | H-Acceptors Charged Surface Area | Quantum Chemistry | Mol-In Sample |
| QD95 | Fractional H-Acceptors Charged Surface Area (HACA/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD96 | H-Bonding Charged Surface Area | Quantum Chemistry | Mol-In Sample |
| QD97 | Fractional H-Bonding Charged Surface Area (HBCA/TMSA) | Quantum Chemistry | Mol-In Sample |
| QD98 | Min(N_H-Acceptor, N_H-Donor) | Quantum Chemistry | Mol-In Sample |
| QD99 | Count Of H-Acceptor Sites | Quantum Chemistry | Mol-In Sample |
| QD100 | Count Of H-Donor Sites | Quantum Chemistry | Mol-In Sample |
| QD101 | HA Dependent H-Donors Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QD102 | HA Dependent H-Donors Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QD103 | HA Dependent H-Donors Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QD104 | HA Dependent H-Donors Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QD105 | HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QD106 | HA Dependent H-Donors Charged Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QD107 | HA Dependent H-Donors Charged Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QD108 | HA Dependent H-Donors Charged Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QD109 | HA Dependent H-Donors Charged Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QD110 | HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QD111 | H-Acceptors Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QD112 | H-Acceptors Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QD113 | H-Acceptors Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QD114 | H-Acceptors Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QD115 | H-Acceptors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QD116 | H-Acceptors Charged Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QD117 | H-Acceptors Charged Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QD118 | H-Acceptors Charged Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QD119 | H-Acceptors Charged Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QD120 | H-Acceptors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QD121 | Min Atomic Orbital Electronic Population | Quantum Chemistry | Mol-In Sample |
| QD122 | Max Atomic Orbital Electronic Population | Quantum Chemistry | Mol-In Sample |
| QD123 | Max Bond Order (Sigma-Sigma) | Quantum Chemistry | Mol-In Sample |
| QD124 | Max Bond Order (Pi-Pi) | Quantum Chemistry | Mol-In Sample |
| QD125 | Max Bond Order (Sigma-Pi) | Quantum Chemistry | Mol-In Sample |
| QD126 | Min Valency (S) | Quantum Chemistry | Mol-In Sample |
| QD127 | Max Valency (S) | Quantum Chemistry | Mol-In Sample |
| QD128 | Average Valency (S) | Quantum Chemistry | Mol-In Sample |
| QD129 | Min (>0.1) Bond Order (S) | Quantum Chemistry | Mol-In Sample |
| QD130 | Max Bond Order (S) | Quantum Chemistry | Mol-In Sample |
| QD131 | Average Bond Order (S) | Quantum Chemistry | Mol-In Sample |
| QD132 | Min Valency (N) | Quantum Chemistry | Mol-In Sample |
| QD133 | Max Valency (N) | Quantum Chemistry | Mol-In Sample |
| QD134 | Average Valency (N) | Quantum Chemistry | Mol-In Sample |
| QD135 | Min (>0.1) Bond Order (N) | Quantum Chemistry | Mol-In Sample |
| QD136 | Max Bond Order (N) | Quantum Chemistry | Mol-In Sample |
| QD137 | Average Bond Order (N) | Quantum Chemistry | Mol-In Sample |
| QD138 | Min Valency (C) | Quantum Chemistry | Mol-In Sample |
| QD139 | Max Valency (C) | Quantum Chemistry | Mol-In Sample |
| QD140 | Average Valency (C) | Quantum Chemistry | Mol-In Sample |
| QD141 | Min (>0.1) Bond Order (C) | Quantum Chemistry | Mol-In Sample |
| QD142 | Max Bond Order (C) | Quantum Chemistry | Mol-In Sample |
| QD143 | Average Bond Order (C) | Quantum Chemistry | Mol-In Sample |
| QD144 | Min Valency (O) | Quantum Chemistry | Mol-In Sample |
| QD145 | Max Valency (O) | Quantum Chemistry | Mol-In Sample |
| QD146 | Average Valency (O) | Quantum Chemistry | Mol-In Sample |
| QD147 | Min (>0.1) Bond Order (O) | Quantum Chemistry | Mol-In Sample |
| QD148 | Max Bond Order (O) | Quantum Chemistry | Mol-In Sample |
| QD149 | Average Bond Order (O) | Quantum Chemistry | Mol-In Sample |
| QD150 | Min Valency (H) | Quantum Chemistry | Mol-In Sample |
| QD151 | Max Valency (H) | Quantum Chemistry | Mol-In Sample |
| QD152 | Average Valency (H) | Quantum Chemistry | Mol-In Sample |
| QD153 | Min (>0.1) Bond Order (H) | Quantum Chemistry | Mol-In Sample |
| QD154 | Max Bond Order (H) | Quantum Chemistry | Mol-In Sample |
| QD155 | Average Bond Order (H) | Quantum Chemistry | Mol-In Sample |
| QD156 | Full Molecular Orbitals Energies (HOMO, HOMO-1, HOMO-2…, LUMO, LUMO+1, LUMO+2…, etc.) | Quantum Chemistry | Available upon request |
*From Mol-Instincts database.
Electrostatic Descriptors (65)
Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “24. Electrostatic”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| QE1 | Max Partial Charge (S) | Quantum Chemistry | Mol-In Sample |
| QE2 | Min Partial Charge (S) | Quantum Chemistry | Mol-In Sample |
| QE3 | Max Partial Charge (C) | Quantum Chemistry | Mol-In Sample |
| QE4 | Min Partial Charge (C) | Quantum Chemistry | Mol-In Sample |
| QE5 | Max Partial Charge (N) | Quantum Chemistry | Mol-In Sample |
| QE6 | Min Partial Charge (N) | Quantum Chemistry | Mol-In Sample |
| QE7 | Max Partial Charge (O) | Quantum Chemistry | Mol-In Sample |
| QE8 | Min Partial Charge (O) | Quantum Chemistry | Mol-In Sample |
| QE9 | Max Partial Charge (H) | Quantum Chemistry | Mol-In Sample |
| QE10 | Min Partial Charge (H) | Quantum Chemistry | Mol-In Sample |
| QE11 | Max Partial Charge | Quantum Chemistry | Mol-In Sample |
| QE12 | Min Partial Charge | Quantum Chemistry | Mol-In Sample |
| QE13 | Polarity Parameter | Quantum Chemistry | Mol-In Sample |
| QE14 | Polarity Parameter/Square Distance | Quantum Chemistry | Mol-In Sample |
| QE15 | Topographic Electronic Index (All Pairs) | Quantum Chemistry | Mol-In Sample |
| QE16 | Topographic Electronic Index (All Bonds) | Quantum Chemistry | Mol-In Sample |
| QE17 | Total Molecular Surface Area | Quantum Chemistry | Mol-In Sample |
| QE18 | Partial Positive Surface Area | Quantum Chemistry | Mol-In Sample |
| QE19 | Partial Negative Surface Area | Quantum Chemistry | Mol-In Sample |
| QE20 | Difference in Charged Partial Surface Areas (PPSA1-PNSA1) | Quantum Chemistry | Mol-In Sample |
| QE21 | Fractional Partial Positive Surface Area (PPSA-1/TMSA) | Quantum Chemistry | Mol-In Sample |
| QE22 | Fractional Partial Negative Surface Area (PNSA-1/TMSA) | Quantum Chemistry | Mol-In Sample |
| QE23 | Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QE24 | Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QE25 | Total Charge Weighted Partial Positive Surface Area | Quantum Chemistry | Mol-In Sample |
| QE26 | Total Charge Weighted Partial Negative Surface Area | Quantum Chemistry | Mol-In Sample |
| QE27 | Difference In Charged Partial Surface Areas (PPSA2-PNSA2) | Quantum Chemistry | Mol-In Sample |
| QE28 | Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) | Quantum Chemistry | Mol-In Sample |
| QE29 | Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) | Quantum Chemistry | Mol-In Sample |
| QE30 | Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QE31 | Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QE32 | Atomic Charge Weighted Partial Positive Surface Area | Quantum Chemistry | Mol-In Sample |
| QE33 | Atomic Charge Weighted Partial Negative Surface Area | Quantum Chemistry | Mol-In Sample |
| QE34 | Difference in Charged Partial Surface Areas (PPSA3-PNSA3) | Quantum Chemistry | Mol-In Sample |
| QE35 | Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) | Quantum Chemistry | Mol-In Sample |
| QE36 | Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) | Quantum Chemistry | Mol-In Sample |
| QE37 | Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QE38 | Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) | Quantum Chemistry | Mol-In Sample |
| QE39 | Relative Positive Charge (Most Positive Charge / Total Positive Charge) | Quantum Chemistry | Mol-In Sample |
| QE40 | Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) | Quantum Chemistry | Mol-In Sample |
| QE41 | Relative Negative Charge (Most Negative Charge / Total Negative Charge) | Quantum Chemistry | Mol-In Sample |
| QE42 | Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) | Quantum Chemistry | Mol-In Sample |
| QE43 | Min(N_H-Acceptor, N_H-Donor) | Quantum Chemistry | Mol-In Sample |
| QE44 | Count of H-Acceptor Sites | Quantum Chemistry | Mol-In Sample |
| QE45 | Count of H-Donor Sites | Quantum Chemistry | Mol-In Sample |
| QE46 | HA Dependent H-Donors Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QE47 | HA Dependent H-Donors Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QE48 | HA Dependent H-Donors Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QE49 | HA Dependent H-Donors Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QE50 | HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QE51 | HA Dependent H-Donors Charged Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QE52 | HA Dependent H-Donors Charged Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QE53 | HA Dependent H-Donors Charged Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QE54 | HA Dependent H-Donors Charged Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QE55 | HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QE56 | H-Acceptors Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QE57 | H-Acceptors Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QE58 | H-Acceptors Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QE59 | H-Acceptors Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QE60 | H-Acceptors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
| QE61 | H-Acceptors Charged Surface Area-1 | Quantum Chemistry | Mol-In Sample |
| QE62 | H-Acceptors Charged Surface Area-1/TMSA | Quantum Chemistry | Mol-In Sample |
| QE63 | H-Acceptors Charged Surface Area-2 | Quantum Chemistry | Mol-In Sample |
| QE64 | H-Acceptors Charged Surface Area-2/TMSA | Quantum Chemistry | Mol-In Sample |
| QE65 | H-Acceptors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry | Mol-In Sample |
*From Mol-Instincts database.
Molecular Descriptor Data
Constitutional Descriptors (58)
Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “1. Constitutional descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MCD1 | Number of Atoms | Definition | Mol-In Sample |
| MCD2 | Relative Number of C Atoms | Definition | Mol-In Sample |
| MCD3 | Relative Number of H Atoms | Definition | Mol-In Sample |
| MCD4 | Relative Number of O Atoms | Definition | Mol-In Sample |
| MCD5 | Relative Number of N Atoms | Definition | Mol-In Sample |
| MCD6 | Relative Number of S Atoms | Definition | Mol-In Sample |
| MCD7 | Number of Single Bonds | Definition | Mol-In Sample |
| MCD8 | Relative Number of Single Bonds | Definition | Mol-In Sample |
| MCD9 | Relative Number of Double Bonds | Definition | Mol-In Sample |
| MCD10 | Relative Number of Triple Bonds | Definition | Mol-In Sample |
| MCD11 | Number of Aromatic Bonds | Definition | Mol-In Sample |
| MCD12 | Relative Number of Aromatic Bonds | Definition | Mol-In Sample |
| MCD13 | Relative Number of Rings | Definition | Mol-In Sample |
| MCD14 | Relative Number of Benzene Rings | Definition | Mol-In Sample |
| MCD15 | Molecular Weight | Definition | Mol-In Sample |
| MCD16 | Relative Molecular Weight | Definition | Mol-In Sample |
| MCD17 | Gravitation Index (All Bonds) | Definition | Mol-In Sample |
| MCD18 | Gravitation Index (All Pairs) | Definition | Mol-In Sample |
| MCD19 | Cubic Root of Gravitation Index (All Bonds) | Definition | Mol-In Sample |
| MCD20 | Cubic Root of Gravitation Index (All Pairs) | Definition | Mol-In Sample |
| MCD21 | Average Molecular Weight | Definition | Mol-In Sample |
| MCD22 | Sum of Atomic Van Der Waals Volumes (Scaled on Carbon Atom) | Definition | Mol-In Sample |
| MCD23 | Sum of Atomic Sanderson Electronegativities (Scaled on Carbon Atom) | Definition | Mol-In Sample |
| MCD24 | Sum of Atomic Polarizabilities (Scaled on Carbon Atom) | Definition | Mol-In Sample |
| MCD25 | Sum of Kier-Hall Electrotopological States | Definition | Mol-In Sample |
| MCD26 | Mean Atomic Van Der Waals Volume (Scaled on Carbon Atom) | Definition | Mol-In Sample |
| MCD27 | Mean Atomic Sanderson Electronegativity (Scaled on Carbon Atom) | Definition | Mol-In Sample |
| MCD28 | Mean Atomic Polarizability (Scaled on Carbon Atom) | Definition | Mol-In Sample |
| MCD29 | Mean Electrotopological State | Definition | Mol-In Sample |
| MCD30 | Number of Non-H Atoms | Definition | Mol-In Sample |
| MCD31 | Number of Bonds | Definition | Mol-In Sample |
| MCD32 | Number of Non-H Bonds | Definition | Mol-In Sample |
| MCD33 | Number of Multiple Bonds | Definition | Mol-In Sample |
| MCD34 | Sum of Conventional Bond Orders (H-Depleted) | Definition | Mol-In Sample |
| MCD35 | Aromatic Ratio | Definition | Mol-In Sample |
| MCD36 | Number of Rings | Definition | Mol-In Sample |
| MCD37 | Number of Circuits | Definition | Mol-In Sample |
| MCD38 | Number of Rotatable Bonds | Definition | Mol-In Sample |
| MCD39 | Rotatable Bond Fraction | Definition | Mol-In Sample |
| MCD40 | Number of Double Bonds | Definition | Mol-In Sample |
| MCD41 | Number of Triple Bonds | Definition | Mol-In Sample |
| MCD42 | Number of Conjugated Bonds | Definition | Mol-In Sample |
| MCD43 | Number of Hydrogen Atoms | Definition | Mol-In Sample |
| MCD44 | Number of Carbon Atoms | Definition | Mol-In Sample |
| MCD45 | Number of Nitrogen Atoms | Definition | Mol-In Sample |
| MCD46 | Number of Oxygen Atoms | Definition | Mol-In Sample |
| MCD47 | Number of Sulfur Atoms | Definition | Mol-In Sample |
| MCD48 | Number of 3-Membered Rings | Definition | Mol-In Sample |
| MCD49 | Number of 4-Membered Rings | Definition | Mol-In Sample |
| MCD50 | Number of 5-Membered Rings | Definition | Mol-In Sample |
| MCD51 | Number of 6-Membered Rings | Definition | Mol-In Sample |
| MCD52 | Number of 7-Membered Rings | Definition | Mol-In Sample |
| MCD53 | Number of 8-Membered Rings | Definition | Mol-In Sample |
| MCD54 | Number of 9-Membered Rings | Definition | Mol-In Sample |
| MCD55 | Number of 10-Membered Rings | Definition | Mol-In Sample |
| MCD56 | Number of 11-Membered Rings | Definition | Mol-In Sample |
| MCD57 | Number of 12-Membered Rings | Definition | Mol-In Sample |
| MCD58 | Number of Benzene-Like Rings | Definition | Mol-In Sample |
*From Mol-Instincts database.
Topological Descriptors (114)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “2. Topological descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MTD1 | Kier Molecular Flexibility Index | Definition | Mol-In Sample |
| MTD2 | Average Information Content (Order 0) | Definition | Mol-In Sample |
| MTD3 | Average Information Content (Order 1) | Definition | Mol-In Sample |
| MTD4 | Average Information Content (Order 2) | Definition | Mol-In Sample |
| MTD5 | Information Content (Order 0) | Definition | Mol-In Sample |
| MTD6 | Information Content (Order 1) | Definition | Mol-In Sample |
| MTD7 | Information Content (Order 2) | Definition | Mol-In Sample |
| MTD8 | Average Structural Information Content (Order 0) | Definition | Mol-In Sample |
| MTD9 | Average Structural Information Content (Order 1) | Definition | Mol-In Sample |
| MTD10 | Average Structural Information Content (Order 2) | Definition | Mol-In Sample |
| MTD11 | Structural Information Content (Order 0) | Definition | Mol-In Sample |
| MTD12 | Structural Information Content (Order 1) | Definition | Mol-In Sample |
| MTD13 | Structural Information Content (Order 2) | Definition | Mol-In Sample |
| MTD14 | Average Complementary Information Content (Order 0) | Definition | Mol-In Sample |
| MTD15 | Average Complementary Information Content (Order 1) | Definition | Mol-In Sample |
| MTD16 | Average Complementary Information Content (Order 2) | Definition | Mol-In Sample |
| MTD17 | Complementary Information Content (Order 0) | Definition | Mol-In Sample |
| MTD18 | Complementary Information Content (Order 1) | Definition | Mol-In Sample |
| MTD19 | Complementary Information Content (Order 2) | Definition | Mol-In Sample |
| MTD20 | Average Bonding Information Content (Order 0) | Definition | Mol-In Sample |
| MTD21 | Average Bonding Information Content (Order 1) | Definition | Mol-In Sample |
| MTD22 | Average Bonding Information Content (Order 2) | Definition | Mol-In Sample |
| MTD23 | Bonding Information Content (Order 0) | Definition | Mol-In Sample |
| MTD24 | Bonding Information Content (Order 1) | Definition | Mol-In Sample |
| MTD25 | Bonding Information Content (Order 2) | Definition | Mol-In Sample |
| MTD26 | Balaban Index | Definition | Mol-In Sample |
| MTD27 | First Zagreb Index M1 | Definition | Mol-In Sample |
| MTD28 | First Zagreb Index by Valence Vertex Degrees | Definition | Mol-In Sample |
| MTD29 | Second Zagreb Index M2 | Definition | Mol-In Sample |
| MTD30 | Second Zagreb Index by Valence Vertex Degrees | Definition | Mol-In Sample |
| MTD31 | Quadratic Index | Definition | Mol-In Sample |
| MTD32 | Narumi Simple Topological Index (Log S) | Definition | Mol-In Sample |
| MTD33 | Narumi Harmonic Topological Index (H) | Definition | Mol-In Sample |
| MTD34 | Narumi Geometric Topological Index (G) | Definition | Mol-In Sample |
| MTD35 | Total Structure Connectivity Index | Definition | Mol-In Sample |
| MTD36 | Pogliani Index | Definition | Mol-In Sample |
| MTD37 | Ramification Index | Definition | Mol-In Sample |
| MTD38 | Polarity Number | Definition | Mol-In Sample |
| MTD39 | Log of Product of Row Sums (PRS Index) | Definition | Mol-In Sample |
| MTD40 | Average Vertex Distance Degree | Definition | Mol-In Sample |
| MTD41 | Mean Square Distance Index (Balaban) | Definition | Mol-In Sample |
| MTD42 | Schultz Molecular Topological Index | Definition | Mol-In Sample |
| MTD43 | Schultz Molecular Topological Index by Valence Vertex Degrees | Definition | Mol-In Sample |
| MTD44 | Gutman Molecular Topological Index | Definition | Mol-In Sample |
| MTD45 | Gutman Molecular Topological Index by Valence Vertex Degrees | Definition | Mol-In Sample |
| MTD46 | Xu Index | Definition | Mol-In Sample |
| MTD47 | Superpendentic Index | Definition | Mol-In Sample |
| MTD48 | Wiener W Index | Definition | Mol-In Sample |
| MTD49 | Mean Wiener Index | Definition | Mol-In Sample |
| MTD50 | Harary H Index | Definition | Mol-In Sample |
| MTD51 | Square Reciprocal Distance Sum Index | Definition | Mol-In Sample |
| MTD52 | Quasi-Wiener Index | Definition | Mol-In Sample |
| MTD53 | First Mohar Index TI1 | Definition | Mol-In Sample |
| MTD54 | Second Mohar Index TI2 | Definition | Mol-In Sample |
| MTD55 | Spanning Tree Number (Log) | Definition | Mol-In Sample |
| MTD56 | Hyper-Distance-Path Index | Definition | Mol-In Sample |
| MTD57 | Reciprocal Hyper-Distance-Path Index | Definition | Mol-In Sample |
| MTD58 | Detour Index | Definition | Mol-In Sample |
| MTD59 | Hyper-Detour Index | Definition | Mol-In Sample |
| MTD60 | Reciprocal Hyper-Detour Index | Definition | Mol-In Sample |
| MTD61 | Distance/Detour Index | Definition | Mol-In Sample |
| MTD62 | All-Path Wiener Index | Definition | Mol-In Sample |
| MTD63 | Wiener-Type Index (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MTD64 | Wiener-Type Index (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MTD65 | Wiener-Type Index (Van Der Waals Weighted Distantce Matrix) | Definition | Mol-In Sample |
| MTD66 | Wiener-Type Index (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MTD67 | Wiener-Type Index (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MTD68 | Balaban Distance Connectivity Index | Definition | Mol-In Sample |
| MTD69 | Balaban-Type Index (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MTD70 | Balaban-Type Index (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MTD71 | Balaban-Type Index (Van Der Waals Weighted Distantce Matrix) | Definition | Mol-In Sample |
| MTD72 | Balaban-Type Index (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MTD73 | Balaban-Type Index (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MTD74 | Maximal Electrotopological Negative Variation | Definition | Mol-In Sample |
| MTD75 | Maximal Electrotopological Positive Variation | Definition | Mol-In Sample |
| MTD76 | Molecular Electrotopological Variation | Definition | Mol-In Sample |
| MTD77 | Elctrotopological State Topological Parameter | Definition | Mol-In Sample |
| MTD78 | Kier Symmetry Index | Definition | Mol-In Sample |
| MTD79 | Kier Alpha-Modified Shape Index M1 | Definition | Mol-In Sample |
| MTD80 | Kier Alpha-Modified Shape Index M2 | Definition | Mol-In Sample |
| MTD81 | Kier Alpha-Modified Shape Index M3 | Definition | Mol-In Sample |
| MTD82 | Kier Benzene-Likeliness Index | Definition | Mol-In Sample |
| MTD83 | Path/Walk Shape Index M2 | Definition | Mol-In Sample |
| MTD84 | Path/Walk Shape Index M3 | Definition | Mol-In Sample |
| MTD85 | Path/Walk Shape Index M4 | Definition | Mol-In Sample |
| MTD86 | Path/Walk Shape Index M5 | Definition | Mol-In Sample |
| MTD87 | 2D Petitjean Shape Index | Definition | Mol-In Sample |
| MTD88 | Eccentric Connectivity Index | Definition | Mol-In Sample |
| MTD89 | Eccentricity | Definition | Mol-In Sample |
| MTD90 | Average Eccentricity | Definition | Mol-In Sample |
| MTD91 | Eccentric | Definition | Mol-In Sample |
| MTD92 | Mean Distance Degree Deviation | Definition | Mol-In Sample |
| MTD93 | Unipolarity | Definition | Mol-In Sample |
| MTD94 | Centralization | Definition | Mol-In Sample |
| MTD95 | Variation | Definition | Mol-In Sample |
| MTD96 | Balaban Centric Index | Definition | Mol-In Sample |
| MTD97 | Lopping Centric Information Index | Definition | Mol-In Sample |
| MTD98 | Radial Centric Information Index | Definition | Mol-In Sample |
| MTD99 | Distance/Detour Ring Index (Order 3) | Definition | Mol-In Sample |
| MTD100 | Distance/Detour Ring Index (Order 4) | Definition | Mol-In Sample |
| MTD101 | Distance/Detour Ring Index (Order 5) | Definition | Mol-In Sample |
| MTD102 | Distance/Detour Ring Index (Order 6) | Definition | Mol-In Sample |
| MTD103 | Distance/Detour Ring Index (Order 7) | Definition | Mol-In Sample |
| MTD104 | Distance/Detour Ring Index (Order 8) | Definition | Mol-In Sample |
| MTD105 | Distance/Detour Ring Index (Order 9) | Definition | Mol-In Sample |
| MTD106 | Distance/Detour Ring Index (Order 10) | Definition | Mol-In Sample |
| MTD107 | Distance/Detour Ring Index (Order 11) | Definition | Mol-In Sample |
| MTD108 | Distance/Detour Ring Index (Order 12) | Definition | Mol-In Sample |
| MTD109 | Sum of Topological Distances Between N..N | Definition | Mol-In Sample |
| MTD110 | Sum of Topological Distances Between N..O | Definition | Mol-In Sample |
| MTD111 | Sum of Topological Distances Between N..S | Definition | Mol-In Sample |
| MTD112 | Sum of Topological Distances Between O..O | Definition | Mol-In Sample |
| MTD113 | Sum of Topological Distances Between O..S | Definition | Mol-In Sample |
| MTD114 | Sum of Topological Distances Between S..S | Definition | Mol-In Sample |
*From Mol-Instincts database.
Walk And Path Counts (47)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “3. Walk and path counts”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MWP1 | Molecular Walk Count K1 | Definition | Mol-In Sample |
| MWP2 | Molecular Walk Count K2 | Definition | Mol-In Sample |
| MWP3 | Molecular Walk Count K3 | Definition | Mol-In Sample |
| MWP4 | Molecular Walk Count K4 | Definition | Mol-In Sample |
| MWP5 | Molecular Walk Count K5 | Definition | Mol-In Sample |
| MWP6 | Molecular Walk Count K6 | Definition | Mol-In Sample |
| MWP7 | Molecular Walk Count K7 | Definition | Mol-In Sample |
| MWP8 | Molecular Walk Count K8 | Definition | Mol-In Sample |
| MWP9 | Molecular Walk Count K9 | Definition | Mol-In Sample |
| MWP10 | Molecular Walk Count K10 | Definition | Mol-In Sample |
| MWP11 | Total Walk Count | Definition | Mol-In Sample |
| MWP12 | Self-Returning Walk Count K1 | Definition | Mol-In Sample |
| MWP13 | Self-Returning Walk Count K2 | Definition | Mol-In Sample |
| MWP14 | Self-Returning Walk Count K3 | Definition | Mol-In Sample |
| MWP15 | Self-Returning Walk Count K4 | Definition | Mol-In Sample |
| MWP16 | Self-Returning Walk Count K5 | Definition | Mol-In Sample |
| MWP17 | Self-Returning Walk Count K6 | Definition | Mol-In Sample |
| MWP18 | Self-Returning Walk Count K7 | Definition | Mol-In Sample |
| MWP19 | Self-Returning Walk Count K8 | Definition | Mol-In Sample |
| MWP20 | Self-Returning Walk Count K9 | Definition | Mol-In Sample |
| MWP21 | Self-Returning Walk Count K10 | Definition | Mol-In Sample |
| MWP22 | Molecular Path Count M1 | Definition | Mol-In Sample |
| MWP23 | Molecular Path Count M2 | Definition | Mol-In Sample |
| MWP24 | Molecular Path Count M3 | Definition | Mol-In Sample |
| MWP25 | Molecular Path Count M4 | Definition | Mol-In Sample |
| MWP26 | Molecular Path Count M5 | Definition | Mol-In Sample |
| MWP27 | Molecular Path Count M6 | Definition | Mol-In Sample |
| MWP28 | Molecular Path Count M7 | Definition | Mol-In Sample |
| MWP29 | Molecular Path Count M8 | Definition | Mol-In Sample |
| MWP30 | Molecular Path Count M9 | Definition | Mol-In Sample |
| MWP31 | Molecular Path Count M10 | Definition | Mol-In Sample |
| MWP32 | Molecular Multiple Path Count M1 | Definition | Mol-In Sample |
| MWP33 | Molecular Multiple Path Count M2 | Definition | Mol-In Sample |
| MWP34 | Molecular Multiple Path Count M3 | Definition | Mol-In Sample |
| MWP35 | Molecular Multiple Path Count M4 | Definition | Mol-In Sample |
| MWP36 | Molecular Multiple Path Count M5 | Definition | Mol-In Sample |
| MWP37 | Molecular Multiple Path Count M6 | Definition | Mol-In Sample |
| MWP38 | Molecular Multiple Path Count M7 | Definition | Mol-In Sample |
| MWP39 | Molecular Multiple Path Count M8 | Definition | Mol-In Sample |
| MWP40 | Molecular Multiple Path Count M9 | Definition | Mol-In Sample |
| MWP41 | Molecular Multiple Path Count M10 | Definition | Mol-In Sample |
| MWP42 | Total Path Count | Definition | Mol-In Sample |
| MWP43 | Conventional Bond-Order ID Number | Definition | Mol-In Sample |
| MWP44 | Ratio of Multiple Path Count Over Path Count | Definition | Mol-In Sample |
| MWP45 | Difference Between Multiple Path Count and Path Count | Definition | Mol-In Sample |
| MWP46 | Randic Connectivity ID Number | Definition | Mol-In Sample |
| MWP47 | Balaban ID Number | Definition | Mol-In Sample |
*From Mol-Instincts database.
Connectivity Indices (33)
Mol-Instincts Sample Location : Click Mol-In Sample > “Molecular Descriptor” > “4. Connectivity indices”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MCI1 | Connectivity Index M0 | Definition | Mol-In Sample |
| MCI2 | Connectivity Index M1 | Definition | Mol-In Sample |
| MCI3 | Connectivity Index M2 | Definition | Mol-In Sample |
| MCI4 | Connectivity Index M3 | Definition | Mol-In Sample |
| MCI5 | Connectivity Index M4 | Definition | Mol-In Sample |
| MCI6 | Connectivity Index M5 | Definition | Mol-In Sample |
| MCI7 | Average Connectivity Index M0 | Definition | Mol-In Sample |
| MCI8 | Average Connectivity Index M1 | Definition | Mol-In Sample |
| MCI9 | Average Connectivity Index M2 | Definition | Mol-In Sample |
| MCI10 | Average Connectivity Index M3 | Definition | Mol-In Sample |
| MCI11 | Average Connectivity Index M4 | Definition | Mol-In Sample |
| MCI12 | Average Connectivity Index M5 | Definition | Mol-In Sample |
| MCI13 | Valence Connectivity Index M0 | Definition | Mol-In Sample |
| MCI14 | Valence Connectivity Index M1 | Definition | Mol-In Sample |
| MCI15 | Valence Connectivity Index M2 | Definition | Mol-In Sample |
| MCI16 | Valence Connectivity Index M3 | Definition | Mol-In Sample |
| MCI17 | Valence Connectivity Index M4 | Definition | Mol-In Sample |
| MCI18 | Valence Connectivity Index M5 | Definition | Mol-In Sample |
| MCI19 | Average Valence Connectivity Index M0 | Definition | Mol-In Sample |
| MCI20 | Average Valence Connectivity Index M1 | Definition | Mol-In Sample |
| MCI21 | Average Valence Connectivity Index M2 | Definition | Mol-In Sample |
| MCI22 | Average Valence Connectivity Index M3 | Definition | Mol-In Sample |
| MCI23 | Average Valence Connectivity Index M4 | Definition | Mol-In Sample |
| MCI24 | Average Valence Connectivity Index M5 | Definition | Mol-In Sample |
| MCI25 | Solvation Connectivity Index M0 | Definition | Mol-In Sample |
| MCI26 | Solvation Connectivity Index M1 | Definition | Mol-In Sample |
| MCI27 | Solvation Connectivity Index M2 | Definition | Mol-In Sample |
| MCI28 | Solvation Connectivity Index M3 | Definition | Mol-In Sample |
| MCI29 | Solvation Connectivity Index M4 | Definition | Mol-In Sample |
| MCI30 | Solvation Connectivity Index M5 | Definition | Mol-In Sample |
| MCI31 | Modified Randic Connectivity Index | Definition | Mol-In Sample |
| MCI32 | Reciprocal Distance Randic-Type Index | Definition | Mol-In Sample |
| MCI33 | Reciprocal Distance Squared Randic-Type Index | Definition | Mol-In Sample |
*From Mol-Instincts database.
Information Indices (47)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “5. Information indices”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MII1 | Information Index on Molecular Size | Definition | Mol-In Sample |
| MII2 | Total Information Index of Atomic Composition | Definition | Mol-In Sample |
| MII3 | Mean Information Index on Atomic Composition | Definition | Mol-In Sample |
| MII4 | Mean Information Content on the Distance Equality | Definition | Mol-In Sample |
| MII5 | Mean Information Content on the Distance Magnitude | Definition | Mol-In Sample |
| MII6 | Mean Information Content on the Distance Degree Equality | Definition | Mol-In Sample |
| MII7 | Mean Information Content on the Distance Degree Magnitude | Definition | Mol-In Sample |
| MII8 | Total Information Content on the Distance Equality | Definition | Mol-In Sample |
| MII9 | Total Information Content on the Distance Magnitude | Definition | Mol-In Sample |
| MII10 | Mean Information Content on the Vertex Degree Equality | Definition | Mol-In Sample |
| MII11 | Mean Information Content on the Vertex Degree Magnitude | Definition | Mol-In Sample |
| MII12 | Graph Vertex Complexity Index | Definition | Mol-In Sample |
| MII13 | Graph Distance Complexity Index (Log) | Definition | Mol-In Sample |
| MII14 | Balaban U Index | Definition | Mol-In Sample |
| MII15 | Balaban V Index | Definition | Mol-In Sample |
| MII16 | Balaban X Index | Definition | Mol-In Sample |
| MII17 | Balaban Y Index | Definition | Mol-In Sample |
| MII18 | Information Content Index Level0 | Definition | Mol-In Sample |
| MII19 | Total Information Content Index Level0 | Definition | Mol-In Sample |
| MII20 | Structural Information Content Level0 | Definition | Mol-In Sample |
| MII21 | Complementary Information Content Level0 | Definition | Mol-In Sample |
| MII22 | Bond Information Content Level0 | Definition | Mol-In Sample |
| MII23 | Information Content Index Level1 | Definition | Mol-In Sample |
| MII24 | Total Information Content Index Level1 | Definition | Mol-In Sample |
| MII25 | Structural Information Content Level1 | Definition | Mol-In Sample |
| MII26 | Complementary Information Content Level1 | Definition | Mol-In Sample |
| MII27 | Bond Information Content Level1 | Definition | Mol-In Sample |
| MII28 | Information Content Index Level2 | Definition | Mol-In Sample |
| MII29 | Total Information Content Index Level2 | Definition | Mol-In Sample |
| MII30 | Structural Information Content Level2 | Definition | Mol-In Sample |
| MII31 | Complementary Information Content Level2 | Definition | Mol-In Sample |
| MII32 | Bond Information Content Level2 | Definition | Mol-In Sample |
| MII33 | Information Content Index Level3 | Definition | Mol-In Sample |
| MII34 | Total Information Content Index Level3 | Definition | Mol-In Sample |
| MII35 | Structural Information Content Level3 | Definition | Mol-In Sample |
| MII36 | Complementary Information Content Level3 | Definition | Mol-In Sample |
| MII37 | Bond Information Content Level3 | Definition | Mol-In Sample |
| MII38 | Information Content Index Level4 | Definition | Mol-In Sample |
| MII39 | Total Information Content Index Level4 | Definition | Mol-In Sample |
| MII40 | Structural Information Content Level4 | Definition | Mol-In Sample |
| MII41 | Complementary Information Content Level4 | Definition | Mol-In Sample |
| MII42 | Bond Information Content Level4 | Definition | Mol-In Sample |
| MII43 | Information Content Index Level5 | Definition | Mol-In Sample |
| MII44 | Total Information Content Index Level5 | Definition | Mol-In Sample |
| MII45 | Structural Information Content Level5 | Definition | Mol-In Sample |
| MII46 | Complementary Information Content Level5 | Definition | Mol-In Sample |
| MII47 | Bond Information Content Level5 | Definition | Mol-In Sample |
*From Mol-Instincts database.
2D Autocorrelation Indices (96)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “6. List of 2D autocorrelation indices”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MAI1 | Broto-Moreau Autocorrelation D1 (Atomic Masses) | Definition | Mol-In Sample |
| MAI2 | Broto-Moreau Autocorrelation D2 (Atomic Masses) | Definition | Mol-In Sample |
| MAI3 | Broto-Moreau Autocorrelation D3 (Atomic Masses) | Definition | Mol-In Sample |
| MAI4 | Broto-Moreau Autocorrelation D4 (Atomic Masses) | Definition | Mol-In Sample |
| MAI5 | Broto-Moreau Autocorrelation D5 (Atomic Masses) | Definition | Mol-In Sample |
| MAI6 | Broto-Moreau Autocorrelation D6 (Atomic Masses) | Definition | Mol-In Sample |
| MAI7 | Broto-Moreau Autocorrelation D7 (Atomic Masses) | Definition | Mol-In Sample |
| MAI8 | Broto-Moreau Autocorrelation D8 (Atomic Masses) | Definition | Mol-In Sample |
| MAI9 | Broto-Moreau Autocorrelation D1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI10 | Broto-Moreau Autocorrelation D2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI11 | Broto-Moreau Autocorrelation D3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI12 | Broto-Moreau Autocorrelation D4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI13 | Broto-Moreau Autocorrelation D5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI14 | Broto-Moreau Autocorrelation D6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI15 | Broto-Moreau Autocorrelation D7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI16 | Broto-Moreau Autocorrelation D8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI17 | Broto-Moreau Autocorrelation D1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI18 | Broto-Moreau Autocorrelation D2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI19 | Broto-Moreau Autocorrelation D3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI20 | Broto-Moreau Autocorrelation D4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI21 | Broto-Moreau Autocorrelation D5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI22 | Broto-Moreau Autocorrelation D6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI23 | Broto-Moreau Autocorrelation D7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI24 | Broto-Moreau Autocorrelation D8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI25 | Broto-Moreau Autocorrelation D1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI26 | Broto-Moreau Autocorrelation D2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI27 | Broto-Moreau Autocorrelation D3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI28 | Broto-Moreau Autocorrelation D4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI29 | Broto-Moreau Autocorrelation D5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI30 | Broto-Moreau Autocorrelation D6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI31 | Broto-Moreau Autocorrelation D7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI32 | Broto-Moreau Autocorrelation D8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI33 | Moran Autocorrelation D1 (Atomic Masses) | Definition | Mol-In Sample |
| MAI34 | Moran Autocorrelation D2 (Atomic Masses) | Definition | Mol-In Sample |
| MAI35 | Moran Autocorrelation D3 (Atomic Masses) | Definition | Mol-In Sample |
| MAI36 | Moran Autocorrelation D4 (Atomic Masses) | Definition | Mol-In Sample |
| MAI37 | Moran Autocorrelation D5 (Atomic Masses) | Definition | Mol-In Sample |
| MAI38 | Moran Autocorrelation D6 (Atomic Masses) | Definition | Mol-In Sample |
| MAI39 | Moran Autocorrelation D7 (Atomic Masses) | Definition | Mol-In Sample |
| MAI40 | Moran Autocorrelation D8 (Atomic Masses) | Definition | Mol-In Sample |
| MAI41 | Moran Autocorrelation D1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI42 | Moran Autocorrelation D2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI43 | Moran Autocorrelation D3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI44 | Moran Autocorrelation D4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI45 | Moran Autocorrelation D5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI46 | Moran Autocorrelation D6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI47 | Moran Autocorrelation D7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI48 | Moran Autocorrelation D8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI49 | Moran Autocorrelation D1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI50 | Moran Autocorrelation D2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI51 | Moran Autocorrelation D3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI52 | Moran Autocorrelation D4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI53 | Moran Autocorrelation D5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI54 | Moran Autocorrelation D6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI55 | Moran Autocorrelation D7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI56 | Moran Autocorrelation D8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI57 | Moran Autocorrelation D1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI58 | Moran Autocorrelation D2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI59 | Moran Autocorrelation D3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI60 | Moran Autocorrelation D4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI61 | Moran Autocorrelation D5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI62 | Moran Autocorrelation D6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI63 | Moran Autocorrelation D7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI64 | Moran Autocorrelation D8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI65 | Geary Autocorrelation D1 (Atomic Masses) | Definition | Mol-In Sample |
| MAI66 | Geary Autocorrelation D2 (Atomic Masses) | Definition | Mol-In Sample |
| MAI67 | Geary Autocorrelation D3 (Atomic Masses) | Definition | Mol-In Sample |
| MAI68 | Geary Autocorrelation D4 (Atomic Masses) | Definition | Mol-In Sample |
| MAI69 | Geary Autocorrelation D5 (Atomic Masses) | Definition | Mol-In Sample |
| MAI70 | Geary Autocorrelation D6 (Atomic Masses) | Definition | Mol-In Sample |
| MAI71 | Geary Autocorrelation D7 (Atomic Masses) | Definition | Mol-In Sample |
| MAI72 | Geary Autocorrelation D8 (Atomic Masses) | Definition | Mol-In Sample |
| MAI73 | Geary Autocorrelation D1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI74 | Geary Autocorrelation D2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI75 | Geary Autocorrelation D3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI76 | Geary Autocorrelation D4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI77 | Geary Autocorrelation D5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI78 | Geary Autocorrelation D6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI79 | Geary Autocorrelation D7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI80 | Geary Autocorrelation D8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MAI81 | Geary Autocorrelation D1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI82 | Geary Autocorrelation D2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI83 | Geary Autocorrelation D3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI84 | Geary Autocorrelation D4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI85 | Geary Autocorrelation D5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI86 | Geary Autocorrelation D6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI87 | Geary Autocorrelation D7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI88 | Geary Autocorrelation D8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MAI89 | Geary Autocorrelation D1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI90 | Geary Autocorrelation D2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI91 | Geary Autocorrelation D3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI92 | Geary Autocorrelation D4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI93 | Geary Autocorrelation D5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI94 | Geary Autocorrelation D6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI95 | Geary Autocorrelation D7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MAI96 | Geary Autocorrelation D8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
*From Mol-Instincts database.
Edge Adjacency Indices (107)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “7. Edge adjacency indices”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MEA1 | Edge Connectivity Index (Order 0) | Definition | Mol-In Sample |
| MEA2 | Edge Connectivity Index (Order 1) | Definition | Mol-In Sample |
| MEA3 | Eigenvalue 1 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA4 | Eigenvalue 2 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA5 | Eigenvalue 3 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA6 | Eigenvalue 4 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA7 | Eigenvalue 5 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA8 | Eigenvalue 6 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA9 | Eigenvalue 7 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA10 | Eigenvalue 8 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA11 | Eigenvalue 9 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA12 | Eigenvalue 10 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA13 | Eigenvalue 11 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA14 | Eigenvalue 12 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA15 | Eigenvalue 13 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA16 | Eigenvalue 14 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA17 | Eigenvalue 15 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA18 | Eigenvalue 1 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA19 | Eigenvalue 2 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA20 | Eigenvalue 3 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA21 | Eigenvalue 4 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA22 | Eigenvalue 5 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA23 | Eigenvalue 6 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA24 | Eigenvalue 7 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA25 | Eigenvalue 8 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA26 | Eigenvalue 9 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA27 | Eigenvalue 10 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA28 | Eigenvalue 11 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA29 | Eigenvalue 12 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA30 | Eigenvalue 13 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA31 | Eigenvalue 14 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA32 | Eigenvalue 15 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA33 | Eigenvalue 1 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA34 | Eigenvalue 2 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA35 | Eigenvalue 3 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA36 | Eigenvalue 4 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA37 | Eigenvalue 5 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA38 | Eigenvalue 6 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA39 | Eigenvalue 7 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA40 | Eigenvalue 8 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA41 | Eigenvalue 9 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA42 | Eigenvalue 10 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA43 | Eigenvalue 11 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA44 | Eigenvalue 12 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA45 | Eigenvalue 13 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA46 | Eigenvalue 14 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA47 | Eigenvalue 15 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA48 | Spectral Moment 1 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA49 | Spectral Moment 2 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA50 | Spectral Moment 3 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA51 | Spectral Moment 4 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA52 | Spectral Moment 5 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA53 | Spectral Moment 6 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA54 | Spectral Moment 7 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA55 | Spectral Moment 8 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA56 | Spectral Moment 9 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA57 | Spectral Moment 10 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA58 | Spectral Moment 11 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA59 | Spectral Moment 12 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA60 | Spectral Moment 13 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA61 | Spectral Moment 14 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA62 | Spectral Moment 15 of Edge Adjacency Matrix | Definition | Mol-In Sample |
| MEA63 | Spectral Moment 1 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA64 | Spectral Moment 2 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA65 | Spectral Moment 3 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA66 | Spectral Moment 4 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA67 | Spectral Moment 5 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA68 | Spectral Moment 6 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA69 | Spectral Moment 7 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA70 | Spectral Moment 8 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA71 | Spectral Moment 9 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA72 | Spectral Moment 10 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA73 | Spectral Moment 11 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA74 | Spectral Moment 12 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA75 | Spectral Moment 13 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA76 | Spectral Moment 14 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA77 | Spectral Moment 15 of Edge Adjacency Matrix (Edge Degrees) | Definition | Mol-In Sample |
| MEA78 | Spectral Moment 1 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA79 | Spectral Moment 2 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA80 | Spectral Moment 3 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA81 | Spectral Moment 4 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA82 | Spectral Moment 5 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA83 | Spectral Moment 6 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA84 | Spectral Moment 7 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA85 | Spectral Moment 8 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA86 | Spectral Moment 9 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA87 | Spectral Moment 10 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA88 | Spectral Moment 11 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA89 | Spectral Moment 12 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA90 | Spectral Moment 13 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA91 | Spectral Moment 14 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA92 | Spectral Moment 15 of Edge Adjacency Matrix (Dipole Moments) | Definition | Mol-In Sample |
| MEA93 | Spectral Moment 1 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA94 | Spectral Moment 2 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA95 | Spectral Moment 3 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA96 | Spectral Moment 4 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA97 | Spectral Moment 5 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA98 | Spectral Moment 6 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA99 | Spectral Moment 7 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA100 | Spectral Moment 8 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA101 | Spectral Moment 9 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA102 | Spectral Moment 10 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA103 | Spectral Moment 11 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA104 | Spectral Moment 12 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA105 | Spectral Moment 13 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA106 | Spectral Moment 14 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
| MEA107 | Spectral Moment 15 of Edge Adjacency Matrix (Resonance Integrals) | Definition | Mol-In Sample |
*From Mol-Instincts database.
Burden Eigenvalue Descriptors (64)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “8. Burden eigenvalue descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MBE1 | Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE2 | Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE3 | Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE4 | Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE5 | Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE6 | Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE7 | Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE8 | Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE9 | Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE10 | Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE11 | Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE12 | Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE13 | Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE14 | Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE15 | Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE16 | Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Masses) | Definition | Mol-In Sample |
| MBE17 | Highest Positive Eigenvalue K1 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE18 | Highest Positive Eigenvalue K2 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE19 | Highest Positive Eigenvalue K3 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE20 | Highest Positive Eigenvalue K4 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE21 | Highest Positive Eigenvalue K5 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE22 | Highest Positive Eigenvalue K6 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE23 | Highest Positive Eigenvalue K7 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE24 | Highest Positive Eigenvalue K8 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE25 | Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE26 | Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE27 | Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE28 | Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE29 | Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE30 | Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE31 | Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE32 | Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MBE33 | Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE34 | Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE35 | Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE36 | Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE37 | Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE38 | Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE39 | Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE40 | Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE41 | Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE42 | Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE43 | Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE44 | Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE45 | Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE46 | Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE47 | Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE48 | Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MBE49 | Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE50 | Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE51 | Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE52 | Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE53 | Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE54 | Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE55 | Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE56 | Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE57 | Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE58 | Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE59 | Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE60 | Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE61 | Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE62 | Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE63 | Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MBE64 | Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Polarizabilities) | Definition | Mol-In Sample |
*From Mol-Instincts database.
Topological Charge Indices (21)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “9. Topological charge indices”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MTC1 | Topological Charge Index K1 | Definition | Mol-In Sample |
| MTC2 | Topological Charge Index K2 | Definition | Mol-In Sample |
| MTC3 | Topological Charge Index K3 | Definition | Mol-In Sample |
| MTC4 | Topological Charge Index K4 | Definition | Mol-In Sample |
| MTC5 | Topological Charge Index K5 | Definition | Mol-In Sample |
| MTC6 | Topological Charge Index K6 | Definition | Mol-In Sample |
| MTC7 | Topological Charge Index K7 | Definition | Mol-In Sample |
| MTC8 | Topological Charge Index K8 | Definition | Mol-In Sample |
| MTC9 | Topological Charge Index K9 | Definition | Mol-In Sample |
| MTC10 | Topological Charge Index K10 | Definition | Mol-In Sample |
| MTC11 | Mean Topological Charge Index K1 | Definition | Mol-In Sample |
| MTC12 | Mean Topological Charge Index K2 | Definition | Mol-In Sample |
| MTC13 | Mean Topological Charge Index K3 | Definition | Mol-In Sample |
| MTC14 | Mean Topological Charge Index K4 | Definition | Mol-In Sample |
| MTC15 | Mean Topological Charge Index K5 | Definition | Mol-In Sample |
| MTC16 | Mean Topological Charge Index K6 | Definition | Mol-In Sample |
| MTC17 | Mean Topological Charge Index K7 | Definition | Mol-In Sample |
| MTC18 | Mean Topological Charge Index K8 | Definition | Mol-In Sample |
| MTC19 | Mean Topological Charge Index K9 | Definition | Mol-In Sample |
| MTC20 | Mean Topological Charge Index K10 | Definition | Mol-In Sample |
| MTC21 | Global Topological Charge Index | Definition | Mol-In Sample |
*From Mol-Instincts database.
Eigenvalue-Based Indices (44)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “10. Eigenvalue-Based Indices”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MEI1 | Lovasz-Pelikan Index (Leading Eigenvalue) | Definition | Mol-In Sample |
| MEI2 | Leading Eigenvalue (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI3 | Leading Eigenvalue (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI4 | Leading Eigenvalue (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI5 | Leading Eigenvalue (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI6 | Leading Eigenvalue (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI7 | Eigenvalue Sum (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI8 | Eigenvalue Sum (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI9 | Eigenvalue Sum (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI10 | Eigenvalue Sum (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI11 | Eigenvalue Sum (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI12 | Abs. Eigenvalue Sum (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI13 | Abs. Eigenvalue Sum (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI14 | Abs. Eigenvalue Sum (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI15 | Abs. Eigenvalue Sum (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI16 | Abs. Eigenvalue Sum (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI17 | Eigenvector Coeff. Sum (Adjacency Matrix) | Definition | Mol-In Sample |
| MEI18 | Avg Eigenvector Coeff. Sum (Adjacency Matrix) | Definition | Mol-In Sample |
| MEI19 | Randic-Type Eigenvector Coeff. Sum (Adjacency Matrix) | Definition | Mol-In Sample |
| MEI20 | Avg Randic-Type Eigenvector-Based Index (Adjacency Matrix) | Definition | Mol-In Sample |
| MEI21 | Eigenvector Coeff. Sum (Distance Matrix) | Definition | Mol-In Sample |
| MEI22 | Avg Eigenvector Coeff. Sum (Distance Matrix) | Definition | Mol-In Sample |
| MEI23 | Randic-Type Eigenvector Coeff. Sum (Distance Matrix) | Definition | Mol-In Sample |
| MEI24 | Avg Randic-Type Eigenvector-Based Index (Distance Matrix) | Definition | Mol-In Sample |
| MEI25 | Eigenvector Coeff. Sum (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI26 | Avg Eigenvector Coeff. Sum (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI27 | Randic-Type Eigenvector Coeff. Sum (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI28 | Avg Randic-Type Eigenvector-Based Index (Barysz Distance Matrix) | Definition | Mol-In Sample |
| MEI29 | Eigenvector Coeff. Sum (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI30 | Avg Eigenvector Coeff. Sum (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI31 | Randic-Type Eigenvector Coeff. Sum (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI32 | Avg Randic-Type Eigenvector-Based Index (Mass Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI33 | Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI34 | Avg Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI35 | Randic-Type Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI36 | Avg Randic-Type Eigenvector-Based Index (van der Waals Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI37 | Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI38 | Avg Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI39 | Randic-Type Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI40 | Avg Randic-Type Eigenvector-Based Index (Electronegativity Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI41 | Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI42 | Avg Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI43 | Randic-Type Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
| MEI44 | Avg Randic-Type Eigenvector-Based Index (Polarizability Weighted Distance Matrix) | Definition | Mol-In Sample |
*From Mol-Instincts database.
Randic Molecular Profiles (41)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “11. Randic molecular profiles”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MRM1 | Randic Molecular Profile K1 | Definition | Mol-In Sample |
| MRM2 | Randic Molecular Profile K2 | Definition | Mol-In Sample |
| MRM3 | Randic Molecular Profile K3 | Definition | Mol-In Sample |
| MRM4 | Randic Molecular Profile K4 | Definition | Mol-In Sample |
| MRM5 | Randic Molecular Profile K5 | Definition | Mol-In Sample |
| MRM6 | Randic Molecular Profile K6 | Definition | Mol-In Sample |
| MRM7 | Randic Molecular Profile K7 | Definition | Mol-In Sample |
| MRM8 | Randic Molecular Profile K8 | Definition | Mol-In Sample |
| MRM9 | Randic Molecular Profile K9 | Definition | Mol-In Sample |
| MRM10 | Randic Molecular Profile K10 | Definition | Mol-In Sample |
| MRM11 | Randic Molecular Profile K11 | Definition | Mol-In Sample |
| MRM12 | Randic Molecular Profile K12 | Definition | Mol-In Sample |
| MRM13 | Randic Molecular Profile K13 | Definition | Mol-In Sample |
| MRM14 | Randic Molecular Profile K14 | Definition | Mol-In Sample |
| MRM15 | Randic Molecular Profile K15 | Definition | Mol-In Sample |
| MRM16 | Randic Molecular Profile K16 | Definition | Mol-In Sample |
| MRM17 | Randic Molecular Profile K17 | Definition | Mol-In Sample |
| MRM18 | Randic Molecular Profile K18 | Definition | Mol-In Sample |
| MRM19 | Randic Molecular Profile K19 | Definition | Mol-In Sample |
| MRM20 | Randic Molecular Profile K20 | Definition | Mol-In Sample |
| MRM21 | Randic Shape Profile K1 | Definition | Mol-In Sample |
| MRM22 | Randic Shape Profile K2 | Definition | Mol-In Sample |
| MRM23 | Randic Shape Profile K3 | Definition | Mol-In Sample |
| MRM24 | Randic Shape Profile K4 | Definition | Mol-In Sample |
| MRM25 | Randic Shape Profile K5 | Definition | Mol-In Sample |
| MRM26 | Randic Shape Profile K6 | Definition | Mol-In Sample |
| MRM27 | Randic Shape Profile K7 | Definition | Mol-In Sample |
| MRM28 | Randic Shape Profile K8 | Definition | Mol-In Sample |
| MRM29 | Randic Shape Profile K9 | Definition | Mol-In Sample |
| MRM30 | Randic Shape Profile K10 | Definition | Mol-In Sample |
| MRM31 | Randic Shape Profile K11 | Definition | Mol-In Sample |
| MRM32 | Randic Shape Profile K12 | Definition | Mol-In Sample |
| MRM33 | Randic Shape Profile K13 | Definition | Mol-In Sample |
| MRM34 | Randic Shape Profile K14 | Definition | Mol-In Sample |
| MRM35 | Randic Shape Profile K15 | Definition | Mol-In Sample |
| MRM36 | Randic Shape Profile K16 | Definition | Mol-In Sample |
| MRM37 | Randic Shape Profile K17 | Definition | Mol-In Sample |
| MRM38 | Randic Shape Profile K18 | Definition | Mol-In Sample |
| MRM39 | Randic Shape Profile K19 | Definition | Mol-In Sample |
| MRM40 | Randic Shape Profile K20 | Definition | Mol-In Sample |
| MRM41 | Average Randic Shape Profile Index (Order 2) | Definition | Mol-In Sample |
*From Mol-Instincts database.
Geometrical Descriptors (56)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “12. Geometrical Descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MGD1 | Moment of Inertia A | Definition | Mol-In Sample |
| MGD2 | Moment of Inertia B | Definition | Mol-In Sample |
| MGD3 | Moment of Inertia C | Definition | Mol-In Sample |
| MGD4 | XY Shadow | Definition | Mol-In Sample |
| MGD5 | XY Shadow / XY Rectangle | Definition | Mol-In Sample |
| MGD6 | YZ Shadow | Definition | Mol-In Sample |
| MGD7 | YZ Shadow / YZ Rectangle | Definition | Mol-In Sample |
| MGD8 | ZX Shadow | Definition | Mol-In Sample |
| MGD9 | ZX Shadow / ZX Rectangle | Definition | Mol-In Sample |
| MGD10 | Molecular Volume | Definition | Mol-In Sample |
| MGD11 | Molecular Volume / XYZ Box | Definition | Mol-In Sample |
| MGD12 | Molecular Surface Area | Definition | Mol-In Sample |
| MGD13 | 3D-Wiener Index | Definition | Mol-In Sample |
| MGD14 | 3D-Balaban Index | Definition | Mol-In Sample |
| MGD15 | 3D-Harary Index | Definition | Mol-In Sample |
| MGD16 | Average Geometric Distance Degree | Definition | Mol-In Sample |
| MGD17 | Distance/Distance Index | Definition | Mol-In Sample |
| MGD18 | Average Distance/Distance Degree | Definition | Mol-In Sample |
| MGD19 | Gravitational Index G1 | Definition | Mol-In Sample |
| MGD20 | Gravitational Index G2 (Bond-Restricted) | Definition | Mol-In Sample |
| MGD21 | Radius of Gyration (Mass Weighted) | Definition | Mol-In Sample |
| MGD22 | Span R | Definition | Mol-In Sample |
| MGD23 | Average Span R | Definition | Mol-In Sample |
| MGD24 | Molecular Eccentricity | Definition | Mol-In Sample |
| MGD25 | Spherosity Index | Definition | Mol-In Sample |
| MGD26 | Asphericity Index | Definition | Mol-In Sample |
| MGD27 | Folding Degree Index | Definition | Mol-In Sample |
| MGD28 | 3D Petitjean Shape Index | Definition | Mol-In Sample |
| MGD29 | Length / Breadth by Whim | Definition | Mol-In Sample |
| MGD30 | Absolute Eigenvalue Sum on Geometry Matrix | Definition | Mol-In Sample |
| MGD31 | Harmonic Oscillator Model of Aromaticity Index | Definition | Mol-In Sample |
| MGD32 | Jug Ring Current Index | Definition | Mol-In Sample |
| MGD33 | Aromaticity Index | Definition | Mol-In Sample |
| MGD34 | Homeostasis Model Assessment (HOMA) Total Index | Definition | Mol-In Sample |
| MGD35 | CoMMA Displacement (Atomic Masses) | Definition | Mol-In Sample |
| MGD36 | CoMMA Quadrupole XX (Atomic Masses) | Definition | Mol-In Sample |
| MGD37 | CoMMA Quadrupole YY (Atomic Masses) | Definition | Mol-In Sample |
| MGD38 | CoMMA Quadrupole ZZ (Atomic Masses) | Definition | Mol-In Sample |
| MGD39 | CoMMA Displacement (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGD40 | CoMMA Quadrupole XX (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGD41 | CoMMA Quadrupole YY (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGD42 | CoMMA Quadrupole ZZ (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGD43 | CoMMA Displacement (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGD44 | CoMMA Quadrupole XX (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGD45 | CoMMA Quadrupole YY (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGD46 | CoMMA Quadrupole ZZ (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGD47 | CoMMA Displacement (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGD48 | CoMMA Quadrupole XX (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGD49 | CoMMA Quadrupole YY (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGD50 | CoMMA Quadrupole ZZ (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGD51 | Sum of Geometrical Distances Between N..N | Definition | Mol-In Sample |
| MGD52 | Sum of Geometrical Distances Between N..O | Definition | Mol-In Sample |
| MGD53 | Sum of Geometrical Distances Between N..S | Definition | Mol-In Sample |
| MGD54 | Sum of Geometrical Distances Between O..O | Definition | Mol-In Sample |
| MGD55 | Sum of Geometrical Distances Between O..S | Definition | Mol-In Sample |
| MGD56 | Sum of Geometrical Distances Between S..S | Definition | Mol-In Sample |
*From Mol-Instincts database.
RDF Descriptors (150)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “13. RDF descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MRD1 | RDF S10 (Unweighted) | Definition | Mol-In Sample |
| MRD2 | RDF S15 (Unweighted) | Definition | Mol-In Sample |
| MRD3 | RDF S20 (Unweighted) | Definition | Mol-In Sample |
| MRD4 | RDF S25 (Unweighted) | Definition | Mol-In Sample |
| MRD5 | RDF S30 (Unweighted) | Definition | Mol-In Sample |
| MRD6 | RDF S35 (Unweighted) | Definition | Mol-In Sample |
| MRD7 | RDF S40 (Unweighted) | Definition | Mol-In Sample |
| MRD8 | RDF S45 (Unweighted) | Definition | Mol-In Sample |
| MRD9 | RDF S50 (Unweighted) | Definition | Mol-In Sample |
| MRD10 | RDF S55 (Unweighted) | Definition | Mol-In Sample |
| MRD11 | RDF S60 (Unweighted) | Definition | Mol-In Sample |
| MRD12 | RDF S65 (Unweighted) | Definition | Mol-In Sample |
| MRD13 | RDF S70 (Unweighted) | Definition | Mol-In Sample |
| MRD14 | RDF S75 (Unweighted) | Definition | Mol-In Sample |
| MRD15 | RDF S80 (Unweighted) | Definition | Mol-In Sample |
| MRD16 | RDF S85 (Unweighted) | Definition | Mol-In Sample |
| MRD17 | RDF S90 (Unweighted) | Definition | Mol-In Sample |
| MRD18 | RDF S95 (Unweighted) | Definition | Mol-In Sample |
| MRD19 | RDF S100 (Unweighted) | Definition | Mol-In Sample |
| MRD20 | RDF S105 (Unweighted) | Definition | Mol-In Sample |
| MRD21 | RDF S110 (Unweighted) | Definition | Mol-In Sample |
| MRD22 | RDF S115 (Unweighted) | Definition | Mol-In Sample |
| MRD23 | RDF S120 (Unweighted) | Definition | Mol-In Sample |
| MRD24 | RDF S125 (Unweighted) | Definition | Mol-In Sample |
| MRD25 | RDF S130 (Unweighted) | Definition | Mol-In Sample |
| MRD26 | RDF S135 (Unweighted) | Definition | Mol-In Sample |
| MRD27 | RDF S140 (Unweighted) | Definition | Mol-In Sample |
| MRD28 | RDF S145 (Unweighted) | Definition | Mol-In Sample |
| MRD29 | RDF S150 (Unweighted) | Definition | Mol-In Sample |
| MRD30 | RDF S155 (Unweighted) | Definition | Mol-In Sample |
| MRD31 | RDF S10 (Atomic Masses) | Definition | Mol-In Sample |
| MRD32 | RDF S15 (Atomic Masses) | Definition | Mol-In Sample |
| MRD33 | RDF S20 (Atomic Masses) | Definition | Mol-In Sample |
| MRD34 | RDF S25 (Atomic Masses) | Definition | Mol-In Sample |
| MRD35 | RDF S30 (Atomic Masses) | Definition | Mol-In Sample |
| MRD36 | RDF S35 (Atomic Masses) | Definition | Mol-In Sample |
| MRD37 | RDF S40 (Atomic Masses) | Definition | Mol-In Sample |
| MRD38 | RDF S45 (Atomic Masses) | Definition | Mol-In Sample |
| MRD39 | RDF S50 (Atomic Masses) | Definition | Mol-In Sample |
| MRD40 | RDF S55 (Atomic Masses) | Definition | Mol-In Sample |
| MRD41 | RDF S60 (Atomic Masses) | Definition | Mol-In Sample |
| MRD42 | RDF S65 (Atomic Masses) | Definition | Mol-In Sample |
| MRD43 | RDF S70 (Atomic Masses) | Definition | Mol-In Sample |
| MRD44 | RDF S75 (Atomic Masses) | Definition | Mol-In Sample |
| MRD45 | RDF S80 (Atomic Masses) | Definition | Mol-In Sample |
| MRD46 | RDF S85 (Atomic Masses) | Definition | Mol-In Sample |
| MRD47 | RDF S90 (Atomic Masses) | Definition | Mol-In Sample |
| MRD48 | RDF S95 (Atomic Masses) | Definition | Mol-In Sample |
| MRD49 | RDF S100 (Atomic Masses) | Definition | Mol-In Sample |
| MRD50 | RDF S105 (Atomic Masses) | Definition | Mol-In Sample |
| MRD51 | RDF S110 (Atomic Masses) | Definition | Mol-In Sample |
| MRD52 | RDF S115 (Atomic Masses) | Definition | Mol-In Sample |
| MRD53 | RDF S120 (Atomic Masses) | Definition | Mol-In Sample |
| MRD54 | RDF S125 (Atomic Masses) | Definition | Mol-In Sample |
| MRD55 | RDF S130 (Atomic Masses) | Definition | Mol-In Sample |
| MRD56 | RDF S135 (Atomic Masses) | Definition | Mol-In Sample |
| MRD57 | RDF S140 (Atomic Masses) | Definition | Mol-In Sample |
| MRD58 | RDF S145 (Atomic Masses) | Definition | Mol-In Sample |
| MRD59 | RDF S150 (Atomic Masses) | Definition | Mol-In Sample |
| MRD60 | RDF S155 (Atomic Masses) | Definition | Mol-In Sample |
| MRD61 | RDF S10 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD62 | RDF S15 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD63 | RDF S20 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD64 | RDF S25 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD65 | RDF S30 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD66 | RDF S35 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD67 | RDF S40 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD68 | RDF S45 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD69 | RDF S50 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD70 | RDF S55 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD71 | RDF S60 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD72 | RDF S65 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD73 | RDF S70 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD74 | RDF S75 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD75 | RDF S80 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD76 | RDF S85 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD77 | RDF S90 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD78 | RDF S95 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD79 | RDF S100 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD80 | RDF S105 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD81 | RDF S110 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD82 | RDF S115 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD83 | RDF S120 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD84 | RDF S125 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD85 | RDF S130 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD86 | RDF S135 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD87 | RDF S140 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD88 | RDF S145 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD89 | RDF S150 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD90 | RDF S155 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MRD91 | RDF S10 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD92 | RDF S15 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD93 | RDF S20 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD94 | RDF S25 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD95 | RDF S30 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD96 | RDF S35 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD97 | RDF S40 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD98 | RDF S45 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD99 | RDF S50 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD100 | RDF S55 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD101 | RDF S60 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD102 | RDF S65 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD103 | RDF S70 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD104 | RDF S75 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD105 | RDF S80 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD106 | RDF S85 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD107 | RDF S90 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD108 | RDF S95 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD109 | RDF S100 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD110 | RDF S105 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD111 | RDF S110 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD112 | RDF S115 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD113 | RDF S120 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD114 | RDF S125 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD115 | RDF S130 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD116 | RDF S135 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD117 | RDF S140 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD118 | RDF S145 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD119 | RDF S150 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD120 | RDF S155 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MRD121 | RDF S10 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD122 | RDF S15 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD123 | RDF S20 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD124 | RDF S25 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD125 | RDF S30 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD126 | RDF S35 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD127 | RDF S40 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD128 | RDF S45 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD129 | RDF S50 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD130 | RDF S55 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD131 | RDF S60 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD132 | RDF S65 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD133 | RDF S70 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD134 | RDF S75 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD135 | RDF S80 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD136 | RDF S85 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD137 | RDF S90 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD138 | RDF S95 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD139 | RDF S100 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD140 | RDF S105 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD141 | RDF S110 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD142 | RDF S115 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD143 | RDF S120 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD144 | RDF S125 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD145 | RDF S130 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD146 | RDF S135 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD147 | RDF S140 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD148 | RDF S145 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD149 | RDF S150 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MRD150 | RDF S155 (Atomic Polarizabilities) | Definition | Mol-In Sample |
*From Mol-Instincts database.
3D-MoRSE Descriptors (160)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “14. 3D-MoRSE descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| M3D1 | 3D-MoRSE S1 (Unweighted) | Definition | Mol-In Sample |
| M3D2 | 3D-MoRSE S2 (Unweighted) | Definition | Mol-In Sample |
| M3D3 | 3D-MoRSE S3 (Unweighted) | Definition | Mol-In Sample |
| M3D4 | 3D-MoRSE S4 (Unweighted) | Definition | Mol-In Sample |
| M3D5 | 3D-MoRSE S5 (Unweighted) | Definition | Mol-In Sample |
| M3D6 | 3D-MoRSE S6 (Unweighted) | Definition | Mol-In Sample |
| M3D7 | 3D-MoRSE S7 (Unweighted) | Definition | Mol-In Sample |
| M3D8 | 3D-MoRSE S8 (Unweighted) | Definition | Mol-In Sample |
| M3D9 | 3D-MoRSE S9 (Unweighted) | Definition | Mol-In Sample |
| M3D10 | 3D-MoRSE S10 (Unweighted) | Definition | Mol-In Sample |
| M3D11 | 3D-MoRSE S11 (Unweighted) | Definition | Mol-In Sample |
| M3D12 | 3D-MoRSE S12 (Unweighted) | Definition | Mol-In Sample |
| M3D13 | 3D-MoRSE S13 (Unweighted) | Definition | Mol-In Sample |
| M3D14 | 3D-MoRSE S14 (Unweighted) | Definition | Mol-In Sample |
| M3D15 | 3D-MoRSE S15 (Unweighted) | Definition | Mol-In Sample |
| M3D16 | 3D-MoRSE S16 (Unweighted) | Definition | Mol-In Sample |
| M3D17 | 3D-MoRSE S17 (Unweighted) | Definition | Mol-In Sample |
| M3D18 | 3D-MoRSE S18 (Unweighted) | Definition | Mol-In Sample |
| M3D19 | 3D-MoRSE S19 (Unweighted) | Definition | Mol-In Sample |
| M3D20 | 3D-MoRSE S20 (Unweighted) | Definition | Mol-In Sample |
| M3D21 | 3D-MoRSE S21 (Unweighted) | Definition | Mol-In Sample |
| M3D22 | 3D-MoRSE S22 (Unweighted) | Definition | Mol-In Sample |
| M3D23 | 3D-MoRSE S23 (Unweighted) | Definition | Mol-In Sample |
| M3D24 | 3D-MoRSE S24 (Unweighted) | Definition | Mol-In Sample |
| M3D25 | 3D-MoRSE S25 (Unweighted) | Definition | Mol-In Sample |
| M3D26 | 3D-MoRSE S26 (Unweighted) | Definition | Mol-In Sample |
| M3D27 | 3D-MoRSE S27 (Unweighted) | Definition | Mol-In Sample |
| M3D28 | 3D-MoRSE S28 (Unweighted) | Definition | Mol-In Sample |
| M3D29 | 3D-MoRSE S29 (Unweighted) | Definition | Mol-In Sample |
| M3D30 | 3D-MoRSE S30 (Unweighted) | Definition | Mol-In Sample |
| M3D31 | 3D-MoRSE S31 (Unweighted) | Definition | Mol-In Sample |
| M3D32 | 3D-MoRSE S32 (Unweighted) | Definition | Mol-In Sample |
| M3D33 | 3D-MoRSE S1 (Atomic Masses) | Definition | Mol-In Sample |
| M3D34 | 3D-MoRSE S2 (Atomic Masses) | Definition | Mol-In Sample |
| M3D35 | 3D-MoRSE S3 (Atomic Masses) | Definition | Mol-In Sample |
| M3D36 | 3D-MoRSE S4 (Atomic Masses) | Definition | Mol-In Sample |
| M3D37 | 3D-MoRSE S5 (Atomic Masses) | Definition | Mol-In Sample |
| M3D38 | 3D-MoRSE S6 (Atomic Masses) | Definition | Mol-In Sample |
| M3D39 | 3D-MoRSE S7 (Atomic Masses) | Definition | Mol-In Sample |
| M3D40 | 3D-MoRSE S8 (Atomic Masses) | Definition | Mol-In Sample |
| M3D41 | 3D-MoRSE S9 (Atomic Masses) | Definition | Mol-In Sample |
| M3D42 | 3D-MoRSE S10 (Atomic Masses) | Definition | Mol-In Sample |
| M3D43 | 3D-MoRSE S11 (Atomic Masses) | Definition | Mol-In Sample |
| M3D44 | 3D-MoRSE S12 (Atomic Masses) | Definition | Mol-In Sample |
| M3D45 | 3D-MoRSE S13 (Atomic Masses) | Definition | Mol-In Sample |
| M3D46 | 3D-MoRSE S14 (Atomic Masses) | Definition | Mol-In Sample |
| M3D47 | 3D-MoRSE S15 (Atomic Masses) | Definition | Mol-In Sample |
| M3D48 | 3D-MoRSE S16 (Atomic Masses) | Definition | Mol-In Sample |
| M3D49 | 3D-MoRSE S17 (Atomic Masses) | Definition | Mol-In Sample |
| M3D50 | 3D-MoRSE S18 (Atomic Masses) | Definition | Mol-In Sample |
| M3D51 | 3D-MoRSE S19 (Atomic Masses) | Definition | Mol-In Sample |
| M3D52 | 3D-MoRSE S20 (Atomic Masses) | Definition | Mol-In Sample |
| M3D53 | 3D-MoRSE S21 (Atomic Masses) | Definition | Mol-In Sample |
| M3D54 | 3D-MoRSE S22 (Atomic Masses) | Definition | Mol-In Sample |
| M3D55 | 3D-MoRSE S23 (Atomic Masses) | Definition | Mol-In Sample |
| M3D56 | 3D-MoRSE S24 (Atomic Masses) | Definition | Mol-In Sample |
| M3D57 | 3D-MoRSE S25 (Atomic Masses) | Definition | Mol-In Sample |
| M3D58 | 3D-MoRSE S26 (Atomic Masses) | Definition | Mol-In Sample |
| M3D59 | 3D-MoRSE S27 (Atomic Masses) | Definition | Mol-In Sample |
| M3D60 | 3D-MoRSE S28 (Atomic Masses) | Definition | Mol-In Sample |
| M3D61 | 3D-MoRSE S29 (Atomic Masses) | Definition | Mol-In Sample |
| M3D62 | 3D-MoRSE S30 (Atomic Masses) | Definition | Mol-In Sample |
| M3D63 | 3D-MoRSE S31 (Atomic Masses) | Definition | Mol-In Sample |
| M3D64 | 3D-MoRSE S32 (Atomic Masses) | Definition | Mol-In Sample |
| M3D65 | 3D-MoRSE S1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D66 | 3D-MoRSE S2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D67 | 3D-MoRSE S3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D68 | 3D-MoRSE S4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D69 | 3D-MoRSE S5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D70 | 3D-MoRSE S6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D71 | 3D-MoRSE S7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D72 | 3D-MoRSE S8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D73 | 3D-MoRSE S9 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D74 | 3D-MoRSE S10 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D75 | 3D-MoRSE S11 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D76 | 3D-MoRSE S12 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D77 | 3D-MoRSE S13 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D78 | 3D-MoRSE S14 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D79 | 3D-MoRSE S15 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D80 | 3D-MoRSE S16 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D81 | 3D-MoRSE S17 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D82 | 3D-MoRSE S18 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D83 | 3D-MoRSE S19 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D84 | 3D-MoRSE S20 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D85 | 3D-MoRSE S21 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D86 | 3D-MoRSE S22 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D87 | 3D-MoRSE S23 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D88 | 3D-MoRSE S24 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D89 | 3D-MoRSE S25 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D90 | 3D-MoRSE S26 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D91 | 3D-MoRSE S27 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D92 | 3D-MoRSE S28 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D93 | 3D-MoRSE S29 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D94 | 3D-MoRSE S30 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D95 | 3D-MoRSE S31 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D96 | 3D-MoRSE S32 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| M3D97 | 3D-MoRSE S1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D98 | 3D-MoRSE S2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D99 | 3D-MoRSE S3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D100 | 3D-MoRSE S4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D101 | 3D-MoRSE S5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D102 | 3D-MoRSE S6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D103 | 3D-MoRSE S7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D104 | 3D-MoRSE S8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D105 | 3D-MoRSE S9 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D106 | 3D-MoRSE S10 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D107 | 3D-MoRSE S11 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D108 | 3D-MoRSE S12 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D109 | 3D-MoRSE S13 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D110 | 3D-MoRSE S14 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D111 | 3D-MoRSE S15 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D112 | 3D-MoRSE S16 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D113 | 3D-MoRSE S17 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D114 | 3D-MoRSE S18 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D115 | 3D-MoRSE S19 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D116 | 3D-MoRSE S20 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D117 | 3D-MoRSE S21 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D118 | 3D-MoRSE S22 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D119 | 3D-MoRSE S23 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D120 | 3D-MoRSE S24 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D121 | 3D-MoRSE S25 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D122 | 3D-MoRSE S26 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D123 | 3D-MoRSE S27 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D124 | 3D-MoRSE S28 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D125 | 3D-MoRSE S29 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D126 | 3D-MoRSE S30 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D127 | 3D-MoRSE S31 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D128 | 3D-MoRSE S32 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| M3D129 | 3D-MoRSE S1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D130 | 3D-MoRSE S2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D131 | 3D-MoRSE S3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D132 | 3D-MoRSE S4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D133 | 3D-MoRSE S5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D134 | 3D-MoRSE S6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D135 | 3D-MoRSE S7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D136 | 3D-MoRSE S8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D137 | 3D-MoRSE S9 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D138 | 3D-MoRSE S10 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D139 | 3D-MoRSE S11 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D140 | 3D-MoRSE S12 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D141 | 3D-MoRSE S13 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D142 | 3D-MoRSE S14 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D143 | 3D-MoRSE S15 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D144 | 3D-MoRSE S16 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D145 | 3D-MoRSE S17 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D146 | 3D-MoRSE S18 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D147 | 3D-MoRSE S19 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D148 | 3D-MoRSE S20 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D149 | 3D-MoRSE S21 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D150 | 3D-MoRSE S22 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D151 | 3D-MoRSE S23 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D152 | 3D-MoRSE S24 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D153 | 3D-MoRSE S25 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D154 | 3D-MoRSE S26 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D155 | 3D-MoRSE S27 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D156 | 3D-MoRSE S28 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D157 | 3D-MoRSE S29 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D158 | 3D-MoRSE S30 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D159 | 3D-MoRSE S31 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| M3D160 | 3D-MoRSE S32 (Atomic Polarizabilities) | Definition | Mol-In Sample |
*From Mol-Instincts database.
WHIM Descriptors (99)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “15. WHIM descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MWD1 | 1st Comp. Directional WHIM Size (Unweighted) | Definition | Mol-In Sample |
| MWD2 | 2nd Comp. Directional WHIM Size (Unweighted) | Definition | Mol-In Sample |
| MWD3 | 3rd Comp. Directional WHIM Size (Unweighted) | Definition | Mol-In Sample |
| MWD4 | 1st Comp. Directional WHIM Shape (Unweighted) | Definition | Mol-In Sample |
| MWD5 | 2nd Comp. Directional WHIM Shape (Unweighted) | Definition | Mol-In Sample |
| MWD6 | 1st Comp. Directional WHIM Symmetry (Unweighted) | Definition | Mol-In Sample |
| MWD7 | 2nd Comp. Directional WHIM Symmetry (Unweighted) | Definition | Mol-In Sample |
| MWD8 | 3rd Comp. Directional WHIM Symmetry (Unweighted) | Definition | Mol-In Sample |
| MWD9 | 1st Comp. Directional WHIM Accessibility (Unweighted) | Definition | Mol-In Sample |
| MWD10 | 2nd Comp. Directional WHIM Accessibility (Unweighted) | Definition | Mol-In Sample |
| MWD11 | 3rd Comp. Directional WHIM Accessibility (Unweighted) | Definition | Mol-In Sample |
| MWD12 | 1st Comp. Directional WHIM Size (Atomic Masses) | Definition | Mol-In Sample |
| MWD13 | 2nd Comp. Directional WHIM Size (Atomic Masses) | Definition | Mol-In Sample |
| MWD14 | 3rd Comp. Directional WHIM Size (Atomic Masses) | Definition | Mol-In Sample |
| MWD15 | 1st Comp. Directional WHIM Shape (Atomic Masses) | Definition | Mol-In Sample |
| MWD16 | 2nd Comp. Directional WHIM Shape (Atomic Masses) | Definition | Mol-In Sample |
| MWD17 | 1st Comp. Directional WHIM Symmetry (Atomic Masses) | Definition | Mol-In Sample |
| MWD18 | 2nd Comp. Directional WHIM Symmetry (Atomic Masses) | Definition | Mol-In Sample |
| MWD19 | 3rd Comp. Directional WHIM Symmetry (Atomic Masses) | Definition | Mol-In Sample |
| MWD20 | 1st Comp. Directional WHIM Accessibility (Atomic Masses) | Definition | Mol-In Sample |
| MWD21 | 2nd Comp. Directional WHIM Accessibility (Atomic Masses) | Definition | Mol-In Sample |
| MWD22 | 3rd Comp. Directional WHIM Accessibility (Atomic Masses) | Definition | Mol-In Sample |
| MWD23 | 1st Comp. Directional WHIM Size (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD24 | 2nd Comp. Directional WHIM Size (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD25 | 3rd Comp. Directional WHIM Size (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD26 | 1st Comp. Directional WHIM Shape (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD27 | 2nd Comp. Directional WHIM Shape (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD28 | 1st Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD29 | 2nd Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD30 | 3rd Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD31 | 1st Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD32 | 2nd Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD33 | 3rd Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD34 | 1st Comp. Directional WHIM Size (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD35 | 2nd Comp. Directional WHIM Size (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD36 | 3rd Comp. Directional WHIM Size (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD37 | 1st Comp. Directional WHIM Shape (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD38 | 2nd Comp. Directional WHIM Shape (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD39 | 1st Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD40 | 2nd Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD41 | 3rd Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD42 | 1st Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD43 | 2nd Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD44 | 3rd Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD45 | 1st Comp. Directional WHIM Size (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD46 | 2nd Comp. Directional WHIM Size (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD47 | 3rd Comp. Directional WHIM Size (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD48 | 1st Comp. Directional WHIM Shape (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD49 | 2nd Comp. Directional WHIM Shape (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD50 | 1st Comp. Directional WHIM Symmetry (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD51 | 2nd Comp. Directional WHIM Symmetry (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD52 | 3rd Comp. Directional WHIM Symmetry (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD53 | 1st Comp. Directional WHIM Accessibility (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD54 | 2nd Comp. Directional WHIM Accessibility (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD55 | 3rd Comp. Directional WHIM Accessibility (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD56 | 1st Comp. Directional WHIM Size (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD57 | 2nd Comp. Directional WHIM Size (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD58 | 3rd Comp. Directional WHIM Size (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD59 | 1st Comp. Directional WHIM Shape (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD60 | 2nd Comp. Directional WHIM Shape (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD61 | 1st Comp. Directional WHIM Symmetry (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD62 | 2nd Comp. Directional WHIM Symmetry (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD63 | 3rd Comp. Directional WHIM Symmetry (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD64 | 1st Comp. Directional WHIM Accessibility (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD65 | 2nd Comp. Directional WHIM Accessibility (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD66 | 3rd Comp. Directional WHIM Accessibility (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD67 | WHIM Total Size T (Unweighted) | Definition | Mol-In Sample |
| MWD68 | WHIM Total Size T (Atomic Masses) | Definition | Mol-In Sample |
| MWD69 | WHIM Total Size T (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD70 | WHIM Total Size T (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD71 | WHIM Total Size T (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD72 | WHIM Total Size T (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD73 | WHIM Total Size A (Unweighted) | Definition | Mol-In Sample |
| MWD74 | WHIM Total Size A (Atomic Masses) | Definition | Mol-In Sample |
| MWD75 | WHIM Total Size A (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD76 | WHIM Total Size A (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD77 | WHIM Total Size A (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD78 | WHIM Total Size A (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD79 | WHIM Total Symmetry (Unweighted) | Definition | Mol-In Sample |
| MWD80 | WHIM Total Symmetry (Atomic Masses) | Definition | Mol-In Sample |
| MWD81 | WHIM Total Symmetry (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD82 | WHIM Global Shape (Unweighted) | Definition | Mol-In Sample |
| MWD83 | WHIM Global Shape (Atomic Masses) | Definition | Mol-In Sample |
| MWD84 | WHIM Global Shape (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD85 | WHIM Global Shape (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD86 | WHIM Global Shape (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD87 | WHIM Global Shape (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD88 | WHIM Total Accessibility (Unweighted) | Definition | Mol-In Sample |
| MWD89 | WHIM Total Accessibility (Atomic Masses) | Definition | Mol-In Sample |
| MWD90 | WHIM Total Accessibility (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD91 | WHIM Total Accessibility (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD92 | WHIM Total Accessibility (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD93 | WHIM Total Accessibility (Atomic Electro-Topological States) | Definition | Mol-In Sample |
| MWD94 | WHIM Total Size V (Unweighted) | Definition | Mol-In Sample |
| MWD95 | WHIM Total Size V (Atomic Masses) | Definition | Mol-In Sample |
| MWD96 | WHIM Total Size V (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MWD97 | WHIM Total Size V (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MWD98 | WHIM Total Size V (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MWD99 | WHIM Total Size V (Atomic Electro-Topological States) | Definition | Mol-In Sample |
*From Mol-Instincts database.
GETAWAY Descriptors (197)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “16. GETAWAY descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MGW1 | GETAWAY Total Information Content | Definition | Mol-In Sample |
| MGW2 | GETAWAY Standardized Information Content | Definition | Mol-In Sample |
| MGW3 | GETAWAY Mean Information Content | Definition | Mol-In Sample |
| MGW4 | GETAWAY Geometric Mean | Definition | Mol-In Sample |
| MGW5 | GETAWAY H K0 (Unweighted) | Definition | Mol-In Sample |
| MGW6 | GETAWAY H K1 (Unweighted) | Definition | Mol-In Sample |
| MGW7 | GETAWAY H K2 (Unweighted) | Definition | Mol-In Sample |
| MGW8 | GETAWAY H K3 (Unweighted) | Definition | Mol-In Sample |
| MGW9 | GETAWAY H K4 (Unweighted) | Definition | Mol-In Sample |
| MGW10 | GETAWAY H K5 (Unweighted) | Definition | Mol-In Sample |
| MGW11 | GETAWAY H K6 (Unweighted) | Definition | Mol-In Sample |
| MGW12 | GETAWAY H K7 (Unweighted) | Definition | Mol-In Sample |
| MGW13 | GETAWAY H K8 (Unweighted) | Definition | Mol-In Sample |
| MGW14 | GETAWAY H Total (Unweighted) | Definition | Mol-In Sample |
| MGW15 | GETAWAY HATS K0 (Unweighted) | Definition | Mol-In Sample |
| MGW16 | GETAWAY HATS K1 (Unweighted) | Definition | Mol-In Sample |
| MGW17 | GETAWAY HATS K2 (Unweighted) | Definition | Mol-In Sample |
| MGW18 | GETAWAY HATS K3 (Unweighted) | Definition | Mol-In Sample |
| MGW19 | GETAWAY HATS K4 (Unweighted) | Definition | Mol-In Sample |
| MGW20 | GETAWAY HATS K5 (Unweighted) | Definition | Mol-In Sample |
| MGW21 | GETAWAY HATS K6 (Unweighted) | Definition | Mol-In Sample |
| MGW22 | GETAWAY HATS K7 (Unweighted) | Definition | Mol-In Sample |
| MGW23 | GETAWAY HATS K8 (Unweighted) | Definition | Mol-In Sample |
| MGW24 | GETAWAY HATS Total (Unweighted) | Definition | Mol-In Sample |
| MGW25 | GETAWAY H K0 (Atomic Masses) | Definition | Mol-In Sample |
| MGW26 | GETAWAY H K1 (Atomic Masses) | Definition | Mol-In Sample |
| MGW27 | GETAWAY H K2 (Atomic Masses) | Definition | Mol-In Sample |
| MGW28 | GETAWAY H K3 (Atomic Masses) | Definition | Mol-In Sample |
| MGW29 | GETAWAY H K4 (Atomic Masses) | Definition | Mol-In Sample |
| MGW30 | GETAWAY H K5 (Atomic Masses) | Definition | Mol-In Sample |
| MGW31 | GETAWAY H K6 (Atomic Masses) | Definition | Mol-In Sample |
| MGW32 | GETAWAY H K7 (Atomic Masses) | Definition | Mol-In Sample |
| MGW33 | GETAWAY H K8 (Atomic Masses) | Definition | Mol-In Sample |
| MGW34 | GETAWAY H Total (Atomic Masses) | Definition | Mol-In Sample |
| MGW35 | GETAWAY HATS K0 (Atomic Masses) | Definition | Mol-In Sample |
| MGW36 | GETAWAY HATS K1 (Atomic Masses) | Definition | Mol-In Sample |
| MGW37 | GETAWAY HATS K2 (Atomic Masses) | Definition | Mol-In Sample |
| MGW38 | GETAWAY HATS K3 (Atomic Masses) | Definition | Mol-In Sample |
| MGW39 | GETAWAY HATS K4 (Atomic Masses) | Definition | Mol-In Sample |
| MGW40 | GETAWAY HATS K5 (Atomic Masses) | Definition | Mol-In Sample |
| MGW41 | GETAWAY HATS K6 (Atomic Masses) | Definition | Mol-In Sample |
| MGW42 | GETAWAY HATS K7 (Atomic Masses) | Definition | Mol-In Sample |
| MGW43 | GETAWAY HATS K8 (Atomic Masses) | Definition | Mol-In Sample |
| MGW44 | GETAWAY HATS Total (Atomic Masses) | Definition | Mol-In Sample |
| MGW45 | GETAWAY H K0 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW46 | GETAWAY H K1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW47 | GETAWAY H K2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW48 | GETAWAY H K3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW49 | GETAWAY H K4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW50 | GETAWAY H K5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW51 | GETAWAY H K6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW52 | GETAWAY H K7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW53 | GETAWAY H K8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW54 | GETAWAY H Total (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW55 | GETAWAY HATS K0 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW56 | GETAWAY HATS K1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW57 | GETAWAY HATS K2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW58 | GETAWAY HATS K3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW59 | GETAWAY HATS K4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW60 | GETAWAY HATS K5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW61 | GETAWAY HATS K6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW62 | GETAWAY HATS K7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW63 | GETAWAY HATS K8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW64 | GETAWAY HATS Total (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW65 | GETAWAY H K0 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW66 | GETAWAY H K1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW67 | GETAWAY H K2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW68 | GETAWAY H K3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW69 | GETAWAY H K4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW70 | GETAWAY H K5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW71 | GETAWAY H K6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW72 | GETAWAY H K7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW73 | GETAWAY H K8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW74 | GETAWAY H Total (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW75 | GETAWAY HATS K0 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW76 | GETAWAY HATS K1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW77 | GETAWAY HATS K2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW78 | GETAWAY HATS K3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW79 | GETAWAY HATS K4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW80 | GETAWAY HATS K5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW81 | GETAWAY HATS K6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW82 | GETAWAY HATS K7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW83 | GETAWAY HATS K8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW84 | GETAWAY HATS Total (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW85 | GETAWAY H K0 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW86 | GETAWAY H K1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW87 | GETAWAY H K2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW88 | GETAWAY H K3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW89 | GETAWAY H K4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW90 | GETAWAY H K5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW91 | GETAWAY H K6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW92 | GETAWAY H K7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW93 | GETAWAY H K8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW94 | GETAWAY H Total (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW95 | GETAWAY HATS K0 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW96 | GETAWAY HATS K1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW97 | GETAWAY HATS K2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW98 | GETAWAY HATS K3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW99 | GETAWAY HATS K4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW100 | GETAWAY HATS K5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW101 | GETAWAY HATS K6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW102 | GETAWAY HATS K7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW103 | GETAWAY HATS K8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW104 | GETAWAY HATS Total (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW105 | GETAWAY R Matrix Connectivity | Definition | Mol-In Sample |
| MGW106 | GETAWAY R Matrix Avg Row Sum | Definition | Mol-In Sample |
| MGW107 | GETAWAY R Matrix 1st Eigenvalue | Definition | Mol-In Sample |
| MGW108 | GETAWAY R K1 (Unweighted) | Definition | Mol-In Sample |
| MGW109 | GETAWAY R K2 (Unweighted) | Definition | Mol-In Sample |
| MGW110 | GETAWAY R K3 (Unweighted) | Definition | Mol-In Sample |
| MGW111 | GETAWAY R K4 (Unweighted) | Definition | Mol-In Sample |
| MGW112 | GETAWAY R K5 (Unweighted) | Definition | Mol-In Sample |
| MGW113 | GETAWAY R K6 (Unweighted) | Definition | Mol-In Sample |
| MGW114 | GETAWAY R K7 (Unweighted) | Definition | Mol-In Sample |
| MGW115 | GETAWAY R K8 (Unweighted) | Definition | Mol-In Sample |
| MGW116 | GETAWAY R Total (Unweighted) | Definition | Mol-In Sample |
| MGW117 | GETAWAY R Max K1 (Unweighted) | Definition | Mol-In Sample |
| MGW118 | GETAWAY R Max K2 (Unweighted) | Definition | Mol-In Sample |
| MGW119 | GETAWAY R Max K3 (Unweighted) | Definition | Mol-In Sample |
| MGW120 | GETAWAY R Max K4 (Unweighted) | Definition | Mol-In Sample |
| MGW121 | GETAWAY R Max K5 (Unweighted) | Definition | Mol-In Sample |
| MGW122 | GETAWAY R Max K6 (Unweighted) | Definition | Mol-In Sample |
| MGW123 | GETAWAY R Max K7 (Unweighted) | Definition | Mol-In Sample |
| MGW124 | GETAWAY R Max K8 (Unweighted) | Definition | Mol-In Sample |
| MGW125 | GETAWAY R Max (Unweighted) | Definition | Mol-In Sample |
| MGW126 | GETAWAY R K1 (Atomic Masses) | Definition | Mol-In Sample |
| MGW127 | GETAWAY R K2 (Atomic Masses) | Definition | Mol-In Sample |
| MGW128 | GETAWAY R K3 (Atomic Masses) | Definition | Mol-In Sample |
| MGW129 | GETAWAY R K4 (Atomic Masses) | Definition | Mol-In Sample |
| MGW130 | GETAWAY R K5 (Atomic Masses) | Definition | Mol-In Sample |
| MGW131 | GETAWAY R K6 (Atomic Masses) | Definition | Mol-In Sample |
| MGW132 | GETAWAY R K7 (Atomic Masses) | Definition | Mol-In Sample |
| MGW133 | GETAWAY R K8 (Atomic Masses) | Definition | Mol-In Sample |
| MGW134 | GETAWAY R Total (Atomic Masses) | Definition | Mol-In Sample |
| MGW135 | GETAWAY R Max K1 (Atomic Masses) | Definition | Mol-In Sample |
| MGW136 | GETAWAY R Max K2 (Atomic Masses) | Definition | Mol-In Sample |
| MGW137 | GETAWAY R Max K3 (Atomic Masses) | Definition | Mol-In Sample |
| MGW138 | GETAWAY R Max K4 (Atomic Masses) | Definition | Mol-In Sample |
| MGW139 | GETAWAY R Max K5 (Atomic Masses) | Definition | Mol-In Sample |
| MGW140 | GETAWAY R Max K6 (Atomic Masses) | Definition | Mol-In Sample |
| MGW141 | GETAWAY R Max K7 (Atomic Masses) | Definition | Mol-In Sample |
| MGW142 | GETAWAY R Max K8 (Atomic Masses) | Definition | Mol-In Sample |
| MGW143 | GETAWAY R Max (Atomic Masses) | Definition | Mol-In Sample |
| MGW144 | GETAWAY R K1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW145 | GETAWAY R K2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW146 | GETAWAY R K3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW147 | GETAWAY R K4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW148 | GETAWAY R K5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW149 | GETAWAY R K6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW150 | GETAWAY R K7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW151 | GETAWAY R K8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW152 | GETAWAY R Total (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW153 | GETAWAY R Max K1 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW154 | GETAWAY R Max K2 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW155 | GETAWAY R Max K3 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW156 | GETAWAY R Max K4 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW157 | GETAWAY R Max K5 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW158 | GETAWAY R Max K6 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW159 | GETAWAY R Max K7 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW160 | GETAWAY R Max K8 (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW161 | GETAWAY R Max (Atomic van der Waals Volumes) | Definition | Mol-In Sample |
| MGW162 | GETAWAY R K1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW163 | GETAWAY R K2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW164 | GETAWAY R K3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW165 | GETAWAY R K4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW166 | GETAWAY R K5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW167 | GETAWAY R K6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW168 | GETAWAY R K7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW169 | GETAWAY R K8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW170 | GETAWAY R Total (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW171 | GETAWAY R Max K1 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW172 | GETAWAY R Max K2 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW173 | GETAWAY R Max K3 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW174 | GETAWAY R Max K4 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW175 | GETAWAY R Max K5 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW176 | GETAWAY R Max K6 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW177 | GETAWAY R Max K7 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW178 | GETAWAY R Max K8 (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW179 | GETAWAY R Max (Atomic Sanderson Electronegativities) | Definition | Mol-In Sample |
| MGW180 | GETAWAY R K1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW181 | GETAWAY R K2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW182 | GETAWAY R K3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW183 | GETAWAY R K4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW184 | GETAWAY R K5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW185 | GETAWAY R K6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW186 | GETAWAY R K7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW187 | GETAWAY R K8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW188 | GETAWAY R Total (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW189 | GETAWAY R Max K1 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW190 | GETAWAY R Max K2 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW191 | GETAWAY R Max K3 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW192 | GETAWAY R Max K4 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW193 | GETAWAY R Max K5 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW194 | GETAWAY R Max K6 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW195 | GETAWAY R Max K7 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW196 | GETAWAY R Max K8 (Atomic Polarizabilities) | Definition | Mol-In Sample |
| MGW197 | GETAWAY R Max (Atomic Polarizabilities) | Definition | Mol-In Sample |
*From Mol-Instincts database.
Functional Group Counts (130)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “17. Functional group counts”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MFG1 | Number of Terminal Primary C(sp3) | Definition | Mol-In Sample |
| MFG2 | Number of Total Secondary C(sp3) | Definition | Mol-In Sample |
| MFG3 | Number of Total Tertiary C(sp3) | Definition | Mol-In Sample |
| MFG4 | Number of Total Quaternary C(sp3) | Definition | Mol-In Sample |
| MFG5 | Number of Ring Secondary C(sp3) | Definition | Mol-In Sample |
| MFG6 | Number of Ring Tertiary C(sp3) | Definition | Mol-In Sample |
| MFG7 | Number of Ring Quaternary C(sp3) | Definition | Mol-In Sample |
| MFG8 | Number of Aromatic C(sp2) | Definition | Mol-In Sample |
| MFG9 | Number of Unsubstituted Benzene C(sp2) | Definition | Mol-In Sample |
| MFG10 | Number of Substituted Benzene C(sp2) | Definition | Mol-In Sample |
| MFG11 | Number of Non-Aromatic Conjugated C(sp2) | Definition | Mol-In Sample |
| MFG12 | Number of Terminal Primary C(sp2) | Definition | Mol-In Sample |
| MFG13 | Number of Aliphatic Secondary C(sp2) | Definition | Mol-In Sample |
| MFG14 | Number of Aliphatic Tertiary C(sp2) | Definition | Mol-In Sample |
| MFG15 | Number of Allenes Groups | Definition | Mol-In Sample |
| MFG16 | Number of Terminal C(sp) | Definition | Mol-In Sample |
| MFG17 | Number of Non-Terminal C(sp) | Definition | Mol-In Sample |
| MFG18 | Number of Cyanates (Aliphatic) | Definition | Mol-In Sample |
| MFG19 | Number of Cyanates (Aromatic) | Definition | Mol-In Sample |
| MFG20 | Number of Isocyanates (Aliphatic) | Definition | Mol-In Sample |
| MFG21 | Number of Isocyanates (Aromatic) | Definition | Mol-In Sample |
| MFG22 | Number of Thiocyanates (Aliphatic) | Definition | Mol-In Sample |
| MFG23 | Number of Thiocyanates (Aromatic) | Definition | Mol-In Sample |
| MFG24 | Number of Isothiocyanates (Aliphatic) | Definition | Mol-In Sample |
| MFG25 | Number of Isothiocyanates (Aromatic) | Definition | Mol-In Sample |
| MFG26 | Number of Carboxylic Acids (Aliphatic) | Definition | Mol-In Sample |
| MFG27 | Number of Carboxylic Acids (Aromatic) | Definition | Mol-In Sample |
| MFG28 | Number of Esters (Aliphatic) | Definition | Mol-In Sample |
| MFG29 | Number of Esters (Aromatic) | Definition | Mol-In Sample |
| MFG30 | Number of Primary Amides (Aliphatic) | Definition | Mol-In Sample |
| MFG31 | Number of Primary Amides (Aromatic) | Definition | Mol-In Sample |
| MFG32 | Number of Secondary Amides (Aliphatic) | Definition | Mol-In Sample |
| MFG33 | Number of Secondary Amides (Aromatic) | Definition | Mol-In Sample |
| MFG34 | Number of Tertiary Amides (Aliphatic) | Definition | Mol-In Sample |
| MFG35 | Number of Tertiary Amides (Aromatic) | Definition | Mol-In Sample |
| MFG36 | Number of (Thio-) Carbamates (Aliphatic) | Definition | Mol-In Sample |
| MFG37 | Number of (Thio-) Carbamates (Aromatic) | Definition | Mol-In Sample |
| MFG38 | Number of Thioacids (Aliphatic) | Definition | Mol-In Sample |
| MFG39 | Number of Thioacids (Aromatic) | Definition | Mol-In Sample |
| MFG40 | Number of Dithioacids (Aliphatic) | Definition | Mol-In Sample |
| MFG41 | Number of Dithioacids (Aromatic) | Definition | Mol-In Sample |
| MFG42 | Number of Thioesters (Aliphatic) | Definition | Mol-In Sample |
| MFG43 | Number of Thioesters (Aromatic) | Definition | Mol-In Sample |
| MFG44 | Number of Dithioesters (Aliphatic) | Definition | Mol-In Sample |
| MFG45 | Number of Dithioesters (Aromatic) | Definition | Mol-In Sample |
| MFG46 | Number of Aldehydes (Aliphatic) | Definition | Mol-In Sample |
| MFG47 | Number of Aldehydes (Aromatic) | Definition | Mol-In Sample |
| MFG48 | Number of Ketones (Aliphatic) | Definition | Mol-In Sample |
| MFG49 | Number of Ketones (Aromatic) | Definition | Mol-In Sample |
| MFG50 | Number of Urea (-Thio) Derivatives | Definition | Mol-In Sample |
| MFG51 | Number of Carbonate (-Thio) Derivatives | Definition | Mol-In Sample |
| MFG52 | Number of Amidine Derivatives | Definition | Mol-In Sample |
| MFG53 | Number of Guanidine Derivatives | Definition | Mol-In Sample |
| MFG54 | Number of Imines (Aliphatic) | Definition | Mol-In Sample |
| MFG55 | Number of Imines (Aromatic) | Definition | Mol-In Sample |
| MFG56 | Number of Oximes (Aliphatic) | Definition | Mol-In Sample |
| MFG57 | Number of Oximes (Aromatic) | Definition | Mol-In Sample |
| MFG58 | Number of Primary Amines (Aliphatic) | Definition | Mol-In Sample |
| MFG59 | Number of Primary Amines (Aromatic) | Definition | Mol-In Sample |
| MFG60 | Number of Secondary Amines (Aliphatic) | Definition | Mol-In Sample |
| MFG61 | Number of Secondary Amines (Aromatic) | Definition | Mol-In Sample |
| MFG62 | Number of Tertiary Amines (Aliphatic) | Definition | Mol-In Sample |
| MFG63 | Number of Tertiary Amines (Aromatic) | Definition | Mol-In Sample |
| MFG64 | Number of N Hydrazines | Definition | Mol-In Sample |
| MFG65 | Number of N Azo-Derivatives | Definition | Mol-In Sample |
| MFG66 | Number of Nitriles (Aliphatic) | Definition | Mol-In Sample |
| MFG67 | Number of Nitriles (Aromatic) | Definition | Mol-In Sample |
| MFG68 | Number of Positively Charged N | Definition | Mol-In Sample |
| MFG69 | Number of Quaternary N | Definition | Mol-In Sample |
| MFG70 | Number of Hydroxylamines (Aliphatic) | Definition | Mol-In Sample |
| MFG71 | Number of Hydroxylamines (Aromatic) | Definition | Mol-In Sample |
| MFG72 | Number of N-Nitroso Groups (Aliphatic) | Definition | Mol-In Sample |
| MFG73 | Number of N-Nitroso Groups (Aromatic) | Definition | Mol-In Sample |
| MFG74 | Number of Nitroso Groups (Aliphatic) | Definition | Mol-In Sample |
| MFG75 | Number of Nitroso Groups (Aromatic) | Definition | Mol-In Sample |
| MFG76 | Number of Nitro Groups (Aliphatic) | Definition | Mol-In Sample |
| MFG77 | Number of Nitro Groups (Aromatic) | Definition | Mol-In Sample |
| MFG78 | Number of Imides | Definition | Mol-In Sample |
| MFG79 | Number of Hydrazones | Definition | Mol-In Sample |
| MFG80 | Number of Hydroxyl Groups | Definition | Mol-In Sample |
| MFG81 | Number of Aromatic Hydroxyls | Definition | Mol-In Sample |
| MFG82 | Number of Primary Alcohols | Definition | Mol-In Sample |
| MFG83 | Number of Secondary Alcohols | Definition | Mol-In Sample |
| MFG84 | Number of Tertiary Alcohols | Definition | Mol-In Sample |
| MFG85 | Number of Ethers (Aliphatic) | Definition | Mol-In Sample |
| MFG86 | Number of Ethers (Aromatic) | Definition | Mol-In Sample |
| MFG87 | Number of Anhydrides (Thio-) | Definition | Mol-In Sample |
| MFG88 | Number of Water Molecules | Definition | Mol-In Sample |
| MFG89 | Number of Thiols | Definition | Mol-In Sample |
| MFG90 | Number of Thioketones | Definition | Mol-In Sample |
| MFG91 | Number of Sulfides | Definition | Mol-In Sample |
| MFG92 | Number of Disulfides | Definition | Mol-In Sample |
| MFG93 | Number of Sulfoxides | Definition | Mol-In Sample |
| MFG94 | Number of Sulfones | Definition | Mol-In Sample |
| MFG95 | Number of Sulfenic (Thio-) Acids | Definition | Mol-In Sample |
| MFG96 | Number of Sulfinic (Thio-/Dithio-) Acids | Definition | Mol-In Sample |
| MFG97 | Number of Sulfonic (Thio-/Dithio-) Acids | Definition | Mol-In Sample |
| MFG98 | Number of Sulfuric (Thio-/Dithio-) Acids | Definition | Mol-In Sample |
| MFG99 | Number of Sulfites (Thio-/Dithio-) | Definition | Mol-In Sample |
| MFG100 | Number of Sulfonates (Thio-/Dithio-) | Definition | Mol-In Sample |
| MFG101 | Number of Sulfates (Thio-/Dithio-) | Definition | Mol-In Sample |
| MFG102 | Number of Sulfonamides/Sulfinamides/Sulfenamides (Thio-/Dithio-) | Definition | Mol-In Sample |
| MFG103 | Number of Aziridines | Definition | Mol-In Sample |
| MFG104 | Number of Oxiranes | Definition | Mol-In Sample |
| MFG105 | Number of Thiranes | Definition | Mol-In Sample |
| MFG106 | Number of Azetidines | Definition | Mol-In Sample |
| MFG107 | Number of Oxetanes | Definition | Mol-In Sample |
| MFG108 | Number of Thioethanes | Definition | Mol-In Sample |
| MFG109 | Number of Pyrrolidines | Definition | Mol-In Sample |
| MFG110 | Number of Oxolanes | Definition | Mol-In Sample |
| MFG111 | Number of th-Thiophenes | Definition | Mol-In Sample |
| MFG112 | Number of Pyrroles | Definition | Mol-In Sample |
| MFG113 | Number of Pyrazoles | Definition | Mol-In Sample |
| MFG114 | Number of Imidazoles | Definition | Mol-In Sample |
| MFG115 | Number of Furanes | Definition | Mol-In Sample |
| MFG116 | Number of Thiophenes | Definition | Mol-In Sample |
| MFG117 | Number of Oxazoles | Definition | Mol-In Sample |
| MFG118 | Number of Isoxazoles | Definition | Mol-In Sample |
| MFG119 | Number of Thiazoles | Definition | Mol-In Sample |
| MFG120 | Number of Isothiazoles | Definition | Mol-In Sample |
| MFG121 | Number of Triazoles | Definition | Mol-In Sample |
| MFG122 | Number of Pyridines | Definition | Mol-In Sample |
| MFG123 | Number of Pyridazines | Definition | Mol-In Sample |
| MFG124 | Number of Pyrimidines | Definition | Mol-In Sample |
| MFG125 | Number of Pyrazines | Definition | Mol-In Sample |
| MFG126 | Number of 135-Triazines | Definition | Mol-In Sample |
| MFG127 | Number of 124-Triazines | Definition | Mol-In Sample |
| MFG128 | Number of Donor Atoms for H-Bonds (N and O) | Definition | Mol-In Sample |
| MFG129 | Number of Acceptor Atoms for H-Bonds (N,O,F) | Definition | Mol-In Sample |
| MFG130 | Number of Intramolecular H-Bonds | Definition | Mol-In Sample |
*From Mol-Instincts database.
Atom-Centred Fragments (80)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “18. Atom-centred fragments”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MAF1 | CH3R / CH4 | Definition | Mol-In Sample |
| MAF2 | CH2R2 | Definition | Mol-In Sample |
| MAF3 | CHR3 | Definition | Mol-In Sample |
| MAF4 | CR4 | Definition | Mol-In Sample |
| MAF5 | CH3X | Definition | Mol-In Sample |
| MAF6 | CH2RX | Definition | Mol-In Sample |
| MAF7 | CH2X2 | Definition | Mol-In Sample |
| MAF8 | CHR2X | Definition | Mol-In Sample |
| MAF9 | CHRX2 | Definition | Mol-In Sample |
| MAF10 | CHX3 | Definition | Mol-In Sample |
| MAF11 | CR3X | Definition | Mol-In Sample |
| MAF12 | CR2X2 | Definition | Mol-In Sample |
| MAF13 | CRX3 | Definition | Mol-In Sample |
| MAF14 | CX4 | Definition | Mol-In Sample |
| MAF15 | =CH2 | Definition | Mol-In Sample |
| MAF16 | =CHR | Definition | Mol-In Sample |
| MAF17 | =CR2 | Definition | Mol-In Sample |
| MAF18 | =CHX | Definition | Mol-In Sample |
| MAF19 | =CRX | Definition | Mol-In Sample |
| MAF20 | =CX2 | Definition | Mol-In Sample |
| MAF21 | #CH | Definition | Mol-In Sample |
| MAF22 | #CR / R=C=R | Definition | Mol-In Sample |
| MAF23 | #CX | Definition | Mol-In Sample |
| MAF24 | R--CH--R | Definition | Mol-In Sample |
| MAF25 | R--CR--R | Definition | Mol-In Sample |
| MAF26 | R--CX--R | Definition | Mol-In Sample |
| MAF27 | R--CH--X | Definition | Mol-In Sample |
| MAF28 | R--CR--X | Definition | Mol-In Sample |
| MAF29 | R--CX--X | Definition | Mol-In Sample |
| MAF30 | X--CH--X | Definition | Mol-In Sample |
| MAF31 | X--CR--X | Definition | Mol-In Sample |
| MAF32 | X--CX--X | Definition | Mol-In Sample |
| MAF33 | R--CH..X | Definition | Mol-In Sample |
| MAF34 | R--CR..X | Definition | Mol-In Sample |
| MAF35 | R--CX..X | Definition | Mol-In Sample |
| MAF36 | Al-CH=X | Definition | Mol-In Sample |
| MAF37 | Ar-CH=X | Definition | Mol-In Sample |
| MAF38 | Al-C(=X)-Al | Definition | Mol-In Sample |
| MAF39 | Ar-C(=X)-R | Definition | Mol-In Sample |
| MAF40 | R-C(=X)-X / R-C#X / X=C=X | Definition | Mol-In Sample |
| MAF41 | X-C(=X)-X | Definition | Mol-In Sample |
| MAF42 | X--CH..X | Definition | Mol-In Sample |
| MAF43 | X--CR..X | Definition | Mol-In Sample |
| MAF44 | X--CX..X | Definition | Mol-In Sample |
| MAF45 | H Attached to C0(sp3) no X Attached to Next C | Definition | Mol-In Sample |
| MAF46 | H Attached to C1(sp3) / C0(sp2) | Definition | Mol-In Sample |
| MAF47 | H Attached to C2(sp3) / C1(sp2) / C0(sp) | Definition | Mol-In Sample |
| MAF48 | H Attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp) | Definition | Mol-In Sample |
| MAF49 | H Attached to Heteroatom | Definition | Mol-In Sample |
| MAF50 | H Attached to Alpha-C | Definition | Mol-In Sample |
| MAF51 | H Attached to C0(sp3) with 1X Attached to Next C | Definition | Mol-In Sample |
| MAF52 | H Attached to C0(sp3) with 2X Attached to Next C | Definition | Mol-In Sample |
| MAF53 | H Attached to C0(sp3) with 3X Attached to Next C | Definition | Mol-In Sample |
| MAF54 | H Attached to C0(sp3) with 4X Attached to Next C | Definition | Mol-In Sample |
| MAF55 | Alcohol | Definition | Mol-In Sample |
| MAF56 | Phenol / Enol / Carboxyl OH | Definition | Mol-In Sample |
| MAF57 | =O | Definition | Mol-In Sample |
| MAF58 | Al-O-Al | Definition | Mol-In Sample |
| MAF59 | Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X | Definition | Mol-In Sample |
| MAF60 | O-- | Definition | Mol-In Sample |
| MAF61 | R-O-O-R | Definition | Mol-In Sample |
| MAF62 | Al-NH2 | Definition | Mol-In Sample |
| MAF63 | Al2-NH | Definition | Mol-In Sample |
| MAF64 | Al3-N | Definition | Mol-In Sample |
| MAF65 | Ar-NH2 / X-NH2 | Definition | Mol-In Sample |
| MAF66 | Ar-NH-Al | Definition | Mol-In Sample |
| MAF67 | Ar-NAl2 | Definition | Mol-In Sample |
| MAF68 | RCO-N< / >N-X=X | Definition | Mol-In Sample |
| MAF69 | Ar2NH / Ar3N / Ar2N-Al / R..N..R | Definition | Mol-In Sample |
| MAF70 | R#N / R=N- | Definition | Mol-In Sample |
| MAF71 | R--N--R / R--N--X | Definition | Mol-In Sample |
| MAF72 | Ar-NO2 / R--N(--R)--O / RO-NO | Definition | Mol-In Sample |
| MAF73 | Al-NO2 | Definition | Mol-In Sample |
| MAF74 | Ar-N=X / X-N=X | Definition | Mol-In Sample |
| MAF75 | N+ (Positively Charged) | Definition | Mol-In Sample |
| MAF76 | R-SH | Definition | Mol-In Sample |
| MAF77 | R2S / RS-SR | Definition | Mol-In Sample |
| MAF78 | R=S | Definition | Mol-In Sample |
| MAF79 | R-SO-R | Definition | Mol-In Sample |
| MAF80 | R-SO2-R | Definition | Mol-In Sample |
*From Mol-Instincts database.
Charge Descriptors (14)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “19. Charge descriptors”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MCH1 | Maximum Positive Charge | Definition | Mol-In Sample |
| MCH2 | Maximum Negative Charge | Definition | Mol-In Sample |
| MCH3 | Total Positive Charge | Definition | Mol-In Sample |
| MCH4 | Total Negative Charge | Definition | Mol-In Sample |
| MCH5 | Total Absolute Charge | Definition | Mol-In Sample |
| MCH6 | Mean Absolute Charge | Definition | Mol-In Sample |
| MCH7 | Total Squared Charge | Definition | Mol-In Sample |
| MCH8 | Relative Positive Charge | Definition | Mol-In Sample |
| MCH9 | Relative Negative Charge | Definition | Mol-In Sample |
| MCH10 | Submolecular Polarity Parameter | Definition | Mol-In Sample |
| MCH11 | Topological Electronic Descriptor | Definition | Mol-In Sample |
| MCH12 | Topological Electronic Descriptor (Bond Restricted) | Definition | Mol-In Sample |
| MCH13 | Partial Charge Weighted Topological Electronic Descriptor | Definition | Mol-In Sample |
| MCH14 | Local Dipole Index | Definition | Mol-In Sample |
*From Mol-Instincts database.
Molecular Properties (26)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “20. Molecular properties”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MMP1 | Unsaturation Index | Definition | Mol-In Sample |
| MMP2 | Hydrophilic Factor | Definition | Mol-In Sample |
| MMP3 | Ghose-Crippen Molar Refractivity | Definition | Mol-In Sample |
| MMP4 | Fragment-Based Polar Surface Area from N,O Polar Coefficients) | Definition | Mol-In Sample |
| MMP5 | Fragment-Based Polar Surface Area from N,O,S,P Polar Coefficients) | Definition | Mol-In Sample |
| MMP6 | Moriguchi Octanol-Water Partition Coefficient (Mlogp) | Definition | Mol-In Sample |
| MMP7 | Squared Moriguchi Octanol-Water Partition Coefficient (Mlogp^2) | Definition | Mol-In Sample |
| MMP8 | Ghose-Crippen Octanol-Water Partition Coefficient (Alogp) | Definition | Mol-In Sample |
| MMP9 | Squared Ghose-Crippen Octanol-Water Partition Coefficient (Alogp^2) | Definition | Mol-In Sample |
| MMP10 | Lipinski Alert Index | Definition | Mol-In Sample |
| MMP11 | Ghose-Viswanadhan-Wendoloski Drug-Like (Covering 80%) | Definition | Mol-In Sample |
| MMP12 | Ghose-Viswanadhan-Wendoloski Drug-Like (Covering 50%) | Definition | Mol-In Sample |
| MMP13 | Ghose-Viswanadhan-Wendoloski Antiinflammatory (Covering 80%) | Definition | Mol-In Sample |
| MMP14 | Ghose-Viswanadhan-Wendoloski Antiinflammatory (Covering 50%) | Definition | Mol-In Sample |
| MMP15 | Ghose-Viswanadhan-Wendoloski Antidepressant (Covering 80%) | Definition | Mol-In Sample |
| MMP16 | Ghose-Viswanadhan-Wendoloski Antidepressant (Covering 50%) | Definition | Mol-In Sample |
| MMP17 | Ghose-Viswanadhan-Wendoloski Antipsychotic (Covering 80%) | Definition | Mol-In Sample |
| MMP18 | Ghose-Viswanadhan-Wendoloski Antipsychotic (Covering 50%) | Definition | Mol-In Sample |
| MMP19 | Ghose-Viswanadhan-Wendoloski Antihypertensive (Covering 80%) | Definition | Mol-In Sample |
| MMP20 | Ghose-Viswanadhan-Wendoloski Antihypertensive (Covering 50%) | Definition | Mol-In Sample |
| MMP21 | Ghose-Viswanadhan-Wendoloski Hypnotic (Covering 80%) | Definition | Mol-In Sample |
| MMP22 | Ghose-Viswanadhan-Wendoloski Hypnotic (Covering 50%) | Definition | Mol-In Sample |
| MMP23 | Ghose-Viswanadhan-Wendoloski Antineoplastic (Covering 80%) | Definition | Mol-In Sample |
| MMP24 | Ghose-Viswanadhan-Wendoloski Antineoplastic (Covering 50%) | Definition | Mol-In Sample |
| MMP25 | Ghose-Viswanadhan-Wendoloski Antiinfective (Covering 80%) | Definition | Mol-In Sample |
| MMP26 | Ghose-Viswanadhan-Wendoloski Antiinfective (Covering 50%) | Definition | Mol-In Sample |
*From Mol-Instincts database.
2D Binary Fingerprints (100)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “21. 2D binary fingerprints”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MBF1 | Existence of C - C at Topological Distance 1 | Definition | Mol-In Sample |
| MBF2 | Existence of C - N at Topological Distance 1 | Definition | Mol-In Sample |
| MBF3 | Existence of C - O at Topological Distance 1 | Definition | Mol-In Sample |
| MBF4 | Existence of C - S at Topological Distance 1 | Definition | Mol-In Sample |
| MBF5 | Existence of N - N at Topological Distance 1 | Definition | Mol-In Sample |
| MBF6 | Existence of N - O at Topological Distance 1 | Definition | Mol-In Sample |
| MBF7 | Existence of N - S at Topological Distance 1 | Definition | Mol-In Sample |
| MBF8 | Existence of O - O at Topological Distance 1 | Definition | Mol-In Sample |
| MBF9 | Existence of O - S at Topological Distance 1 | Definition | Mol-In Sample |
| MBF10 | Existence of S - S at Topological Distance 1 | Definition | Mol-In Sample |
| MBF11 | Existence of C - C at Topological Distance 2 | Definition | Mol-In Sample |
| MBF12 | Existence of C - N at Topological Distance 2 | Definition | Mol-In Sample |
| MBF13 | Existence of C - O at Topological Distance 2 | Definition | Mol-In Sample |
| MBF14 | Existence of C - S at Topological Distance 2 | Definition | Mol-In Sample |
| MBF15 | Existence of N - N at Topological Distance 2 | Definition | Mol-In Sample |
| MBF16 | Existence of N - O at Topological Distance 2 | Definition | Mol-In Sample |
| MBF17 | Existence of N - S at Topological Distance 2 | Definition | Mol-In Sample |
| MBF18 | Existence of O - O at Topological Distance 2 | Definition | Mol-In Sample |
| MBF19 | Existence of O - S at Topological Distance 2 | Definition | Mol-In Sample |
| MBF20 | Existence of S - S at Topological Distance 2 | Definition | Mol-In Sample |
| MBF21 | Existence of C - C at Topological Distance 3 | Definition | Mol-In Sample |
| MBF22 | Existence of C - N at Topological Distance 3 | Definition | Mol-In Sample |
| MBF23 | Existence of C - O at Topological Distance 3 | Definition | Mol-In Sample |
| MBF24 | Existence of C - S at Topological Distance 3 | Definition | Mol-In Sample |
| MBF25 | Existence of N - N at Topological Distance 3 | Definition | Mol-In Sample |
| MBF26 | Existence of N - O at Topological Distance 3 | Definition | Mol-In Sample |
| MBF27 | Existence of N - S at Topological Distance 3 | Definition | Mol-In Sample |
| MBF28 | Existence of O - O at Topological Distance 3 | Definition | Mol-In Sample |
| MBF29 | Existence of O - S at Topological Distance 3 | Definition | Mol-In Sample |
| MBF30 | Existence of S - S at Topological Distance 3 | Definition | Mol-In Sample |
| MBF31 | Existence of C - C at Topological Distance 4 | Definition | Mol-In Sample |
| MBF32 | Existence of C - N at Topological Distance 4 | Definition | Mol-In Sample |
| MBF33 | Existence of C - O at Topological Distance 4 | Definition | Mol-In Sample |
| MBF34 | Existence of C - S at Topological Distance 4 | Definition | Mol-In Sample |
| MBF35 | Existence of N - N at Topological Distance 4 | Definition | Mol-In Sample |
| MBF36 | Existence of N - O at Topological Distance 4 | Definition | Mol-In Sample |
| MBF37 | Existence of N - S at Topological Distance 4 | Definition | Mol-In Sample |
| MBF38 | Existence of O - O at Topological Distance 4 | Definition | Mol-In Sample |
| MBF39 | Existence of O - S at Topological Distance 4 | Definition | Mol-In Sample |
| MBF40 | Existence of S - S at Topological Distance 4 | Definition | Mol-In Sample |
| MBF41 | Existence of C - C at Topological Distance 5 | Definition | Mol-In Sample |
| MBF42 | Existence of C - N at Topological Distance 5 | Definition | Mol-In Sample |
| MBF43 | Existence of C - O at Topological Distance 5 | Definition | Mol-In Sample |
| MBF44 | Existence of C - S at Topological Distance 5 | Definition | Mol-In Sample |
| MBF45 | Existence of N - N at Topological Distance 5 | Definition | Mol-In Sample |
| MBF46 | Existence of N - O at Topological Distance 5 | Definition | Mol-In Sample |
| MBF47 | Existence of N - S at Topological Distance 5 | Definition | Mol-In Sample |
| MBF48 | Existence of O - O at Topological Distance 5 | Definition | Mol-In Sample |
| MBF49 | Existence of O - S at Topological Distance 5 | Definition | Mol-In Sample |
| MBF50 | Existence of S - S at Topological Distance 5 | Definition | Mol-In Sample |
| MBF51 | Existence of C - C at Topological Distance 6 | Definition | Mol-In Sample |
| MBF52 | Existence of C - N at Topological Distance 6 | Definition | Mol-In Sample |
| MBF53 | Existence of C - O at Topological Distance 6 | Definition | Mol-In Sample |
| MBF54 | Existence of C - S at Topological Distance 6 | Definition | Mol-In Sample |
| MBF55 | Existence of N - N at Topological Distance 6 | Definition | Mol-In Sample |
| MBF56 | Existence of N - O at Topological Distance 6 | Definition | Mol-In Sample |
| MBF57 | Existence of N - S at Topological Distance 6 | Definition | Mol-In Sample |
| MBF58 | Existence of O - O at Topological Distance 6 | Definition | Mol-In Sample |
| MBF59 | Existence of O - S at Topological Distance 6 | Definition | Mol-In Sample |
| MBF60 | Existence of S - S at Topological Distance 6 | Definition | Mol-In Sample |
| MBF61 | Existence of C - C at Topological Distance 7 | Definition | Mol-In Sample |
| MBF62 | Existence of C - N at Topological Distance 7 | Definition | Mol-In Sample |
| MBF63 | Existence of C - O at Topological Distance 7 | Definition | Mol-In Sample |
| MBF64 | Existence of C - S at Topological Distance 7 | Definition | Mol-In Sample |
| MBF65 | Existence of N - N at Topological Distance 7 | Definition | Mol-In Sample |
| MBF66 | Existence of N - O at Topological Distance 7 | Definition | Mol-In Sample |
| MBF67 | Existence of N - S at Topological Distance 7 | Definition | Mol-In Sample |
| MBF68 | Existence of O - O at Topological Distance 7 | Definition | Mol-In Sample |
| MBF69 | Existence of O - S at Topological Distance 7 | Definition | Mol-In Sample |
| MBF70 | Existence of S - S at Topological Distance 7 | Definition | Mol-In Sample |
| MBF71 | Existence of C - C at Topological Distance 8 | Definition | Mol-In Sample |
| MBF72 | Existence of C - N at Topological Distance 8 | Definition | Mol-In Sample |
| MBF73 | Existence of C - O at Topological Distance 8 | Definition | Mol-In Sample |
| MBF74 | Existence of C - S at Topological Distance 8 | Definition | Mol-In Sample |
| MBF75 | Existence of N - N at Topological Distance 8 | Definition | Mol-In Sample |
| MBF76 | Existence of N - O at Topological Distance 8 | Definition | Mol-In Sample |
| MBF77 | Existence of N - S at Topological Distance 8 | Definition | Mol-In Sample |
| MBF78 | Existence of O - O at Topological Distance 8 | Definition | Mol-In Sample |
| MBF79 | Existence of O - S at Topological Distance 8 | Definition | Mol-In Sample |
| MBF80 | Existence of S - S at Topological Distance 8 | Definition | Mol-In Sample |
| MBF81 | Existence of C - C at Topological Distance 9 | Definition | Mol-In Sample |
| MBF82 | Existence of C - N at Topological Distance 9 | Definition | Mol-In Sample |
| MBF83 | Existence of C - O at Topological Distance 9 | Definition | Mol-In Sample |
| MBF84 | Existence of C - S at Topological Distance 9 | Definition | Mol-In Sample |
| MBF85 | Existence of N - N at Topological Distance 9 | Definition | Mol-In Sample |
| MBF86 | Existence of N - O at Topological Distance 9 | Definition | Mol-In Sample |
| MBF87 | Existence of N - S at Topological Distance 9 | Definition | Mol-In Sample |
| MBF88 | Existence of O - O at Topological Distance 9 | Definition | Mol-In Sample |
| MBF89 | Existence of O - S at Topological Distance 9 | Definition | Mol-In Sample |
| MBF90 | Existence of S - S at Topological Distance 9 | Definition | Mol-In Sample |
| MBF91 | Existence of C - C at Topological Distance 10 | Definition | Mol-In Sample |
| MBF92 | Existence of C - N at Topological Distance 10 | Definition | Mol-In Sample |
| MBF93 | Existence of C - O at Topological Distance 10 | Definition | Mol-In Sample |
| MBF94 | Existence of C - S at Topological Distance 10 | Definition | Mol-In Sample |
| MBF95 | Existence of N - N at Topological Distance 10 | Definition | Mol-In Sample |
| MBF96 | Existence of N - O at Topological Distance 10 | Definition | Mol-In Sample |
| MBF97 | Existence of N - S at Topological Distance 10 | Definition | Mol-In Sample |
| MBF98 | Existence of O - O at Topological Distance 10 | Definition | Mol-In Sample |
| MBF99 | Existence of O - S at Topological Distance 10 | Definition | Mol-In Sample |
| MBF100 | Existence of S - S at Topological Distance 10 | Definition | Mol-In Sample |
*From Mol-Instincts database.
2D Frequency Fingerprints (100)
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data” > “Molecular Descriptor” > “22. 2D frequency fingerprints”
| Code# | Data Name | Determined by* | Samples |
|---|---|---|---|
| MFF1 | Frequency of C - C at Topological Distance 1 | Definition | Mol-In Sample |
| MFF2 | Frequency of C - N at Topological Distance 1 | Definition | Mol-In Sample |
| MFF3 | Frequency of C - O at Topological Distance 1 | Definition | Mol-In Sample |
| MFF4 | Frequency of C - S at Topological Distance 1 | Definition | Mol-In Sample |
| MFF5 | Frequency of N - N at Topological Distance 1 | Definition | Mol-In Sample |
| MFF6 | Frequency of N - O at Topological Distance 1 | Definition | Mol-In Sample |
| MFF7 | Frequency of N - S at Topological Distance 1 | Definition | Mol-In Sample |
| MFF8 | Frequency of O - O at Topological Distance 1 | Definition | Mol-In Sample |
| MFF9 | Frequency of O - S at Topological Distance 1 | Definition | Mol-In Sample |
| MFF10 | Frequency of S - S at Topological Distance 1 | Definition | Mol-In Sample |
| MFF11 | Frequency of C - C at Topological Distance 2 | Definition | Mol-In Sample |
| MFF12 | Frequency of C - N at Topological Distance 2 | Definition | Mol-In Sample |
| MFF13 | Frequency of C - O at Topological Distance 2 | Definition | Mol-In Sample |
| MFF14 | Frequency of C - S at Topological Distance 2 | Definition | Mol-In Sample |
| MFF15 | Frequency of N - N at Topological Distance 2 | Definition | Mol-In Sample |
| MFF16 | Frequency of N - O at Topological Distance 2 | Definition | Mol-In Sample |
| MFF17 | Frequency of N - S at Topological Distance 2 | Definition | Mol-In Sample |
| MFF18 | Frequency of O - O at Topological Distance 2 | Definition | Mol-In Sample |
| MFF19 | Frequency of O - S at Topological Distance 2 | Definition | Mol-In Sample |
| MFF20 | Frequency of S - S at Topological Distance 2 | Definition | Mol-In Sample |
| MFF21 | Frequency of C - C at Topological Distance 3 | Definition | Mol-In Sample |
| MFF22 | Frequency of C - N at Topological Distance 3 | Definition | Mol-In Sample |
| MFF23 | Frequency of C - O at Topological Distance 3 | Definition | Mol-In Sample |
| MFF24 | Frequency of C - S at Topological Distance 3 | Definition | Mol-In Sample |
| MFF25 | Frequency of N - N at Topological Distance 3 | Definition | Mol-In Sample |
| MFF26 | Frequency of N - O at Topological Distance 3 | Definition | Mol-In Sample |
| MFF27 | Frequency of N - S at Topological Distance 3 | Definition | Mol-In Sample |
| MFF28 | Frequency of O - O at Topological Distance 3 | Definition | Mol-In Sample |
| MFF29 | Frequency of O - S at Topological Distance 3 | Definition | Mol-In Sample |
| MFF30 | Frequency of S - S at Topological Distance 3 | Definition | Mol-In Sample |
| MFF31 | Frequency of C - C at Topological Distance 4 | Definition | Mol-In Sample |
| MFF32 | Frequency of C - N at Topological Distance 4 | Definition | Mol-In Sample |
| MFF33 | Frequency of C - O at Topological Distance 4 | Definition | Mol-In Sample |
| MFF34 | Frequency of C - S at Topological Distance 4 | Definition | Mol-In Sample |
| MFF35 | Frequency of N - N at Topological Distance 4 | Definition | Mol-In Sample |
| MFF36 | Frequency of N - O at Topological Distance 4 | Definition | Mol-In Sample |
| MFF37 | Frequency of N - S at Topological Distance 4 | Definition | Mol-In Sample |
| MFF38 | Frequency of O - O at Topological Distance 4 | Definition | Mol-In Sample |
| MFF39 | Frequency of O - S at Topological Distance 4 | Definition | Mol-In Sample |
| MFF40 | Frequency of S - S at Topological Distance 4 | Definition | Mol-In Sample |
| MFF41 | Frequency of C - C at Topological Distance 5 | Definition | Mol-In Sample |
| MFF42 | Frequency of C - N at Topological Distance 5 | Definition | Mol-In Sample |
| MFF43 | Frequency of C - O at Topological Distance 5 | Definition | Mol-In Sample |
| MFF44 | Frequency of C - S at Topological Distance 5 | Definition | Mol-In Sample |
| MFF45 | Frequency of N - N at Topological Distance 5 | Definition | Mol-In Sample |
| MFF46 | Frequency of N - O at Topological Distance 5 | Definition | Mol-In Sample |
| MFF47 | Frequency of N - S at Topological Distance 5 | Definition | Mol-In Sample |
| MFF48 | Frequency of O - O at Topological Distance 5 | Definition | Mol-In Sample |
| MFF49 | Frequency of O - S at Topological Distance 5 | Definition | Mol-In Sample |
| MFF50 | Frequency of S - S at Topological Distance 5 | Definition | Mol-In Sample |
| MFF51 | Frequency of C - C at Topological Distance 6 | Definition | Mol-In Sample |
| MFF52 | Frequency of C - N at Topological Distance 6 | Definition | Mol-In Sample |
| MFF53 | Frequency of C - O at Topological Distance 6 | Definition | Mol-In Sample |
| MFF54 | Frequency of C - S at Topological Distance 6 | Definition | Mol-In Sample |
| MFF55 | Frequency of N - N at Topological Distance 6 | Definition | Mol-In Sample |
| MFF56 | Frequency of N - O at Topological Distance 6 | Definition | Mol-In Sample |
| MFF57 | Frequency of N - S at Topological Distance 6 | Definition | Mol-In Sample |
| MFF58 | Frequency of O - O at Topological Distance 6 | Definition | Mol-In Sample |
| MFF59 | Frequency of O - S at Topological Distance 6 | Definition | Mol-In Sample |
| MFF60 | Frequency of S - S at Topological Distance 6 | Definition | Mol-In Sample |
| MFF61 | Frequency of C - C at Topological Distance 7 | Definition | Mol-In Sample |
| MFF62 | Frequency of C - N at Topological Distance 7 | Definition | Mol-In Sample |
| MFF63 | Frequency of C - O at Topological Distance 7 | Definition | Mol-In Sample |
| MFF64 | Frequency of C - S at Topological Distance 7 | Definition | Mol-In Sample |
| MFF65 | Frequency of N - N at Topological Distance 7 | Definition | Mol-In Sample |
| MFF66 | Frequency of N - O at Topological Distance 7 | Definition | Mol-In Sample |
| MFF67 | Frequency of N - S at Topological Distance 7 | Definition | Mol-In Sample |
| MFF68 | Frequency of O - O at Topological Distance 7 | Definition | Mol-In Sample |
| MFF69 | Frequency of O - S at Topological Distance 7 | Definition | Mol-In Sample |
| MFF70 | Frequency of S - S at Topological Distance 7 | Definition | Mol-In Sample |
| MFF71 | Frequency of C - C at Topological Distance 8 | Definition | Mol-In Sample |
| MFF72 | Frequency of C - N at Topological Distance 8 | Definition | Mol-In Sample |
| MFF73 | Frequency of C - O at Topological Distance 8 | Definition | Mol-In Sample |
| MFF74 | Frequency of C - S at Topological Distance 8 | Definition | Mol-In Sample |
| MFF75 | Frequency of N - N at Topological Distance 8 | Definition | Mol-In Sample |
| MFF76 | Frequency of N - O at Topological Distance 8 | Definition | Mol-In Sample |
| MFF77 | Frequency of N - S at Topological Distance 8 | Definition | Mol-In Sample |
| MFF78 | Frequency of O - O at Topological Distance 8 | Definition | Mol-In Sample |
| MFF79 | Frequency of O - S at Topological Distance 8 | Definition | Mol-In Sample |
| MFF80 | Frequency of S - S at Topological Distance 8 | Definition | Mol-In Sample |
| MFF81 | Frequency of C - C at Topological Distance 9 | Definition | Mol-In Sample |
| MFF82 | Frequency of C - N at Topological Distance 9 | Definition | Mol-In Sample |
| MFF83 | Frequency of C - O at Topological Distance 9 | Definition | Mol-In Sample |
| MFF84 | Frequency of C - S at Topological Distance 9 | Definition | Mol-In Sample |
| MFF85 | Frequency of N - N at Topological Distance 9 | Definition | Mol-In Sample |
| MFF86 | Frequency of N - O at Topological Distance 9 | Definition | Mol-In Sample |
| MFF87 | Frequency of N - S at Topological Distance 9 | Definition | Mol-In Sample |
| MFF88 | Frequency of O - O at Topological Distance 9 | Definition | Mol-In Sample |
| MFF89 | Frequency of O - S at Topological Distance 9 | Definition | Mol-In Sample |
| MFF90 | Frequency of S - S at Topological Distance 9 | Definition | Mol-In Sample |
| MFF91 | Frequency of C - C at Topological Distance 10 | Definition | Mol-In Sample |
| MFF92 | Frequency of C - N at Topological Distance 10 | Definition | Mol-In Sample |
| MFF93 | Frequency of C - O at Topological Distance 10 | Definition | Mol-In Sample |
| MFF94 | Frequency of C - S at Topological Distance 10 | Definition | Mol-In Sample |
| MFF95 | Frequency of N - N at Topological Distance 10 | Definition | Mol-In Sample |
| MFF96 | Frequency of N - O at Topological Distance 10 | Definition | Mol-In Sample |
| MFF97 | Frequency of N - S at Topological Distance 10 | Definition | Mol-In Sample |
| MFF98 | Frequency of O - O at Topological Distance 10 | Definition | Mol-In Sample |
| MFF99 | Frequency of O - S at Topological Distance 10 | Definition | Mol-In Sample |
| MFF100 | Frequency of S - S at Topological Distance 10 | Definition | Mol-In Sample |
*From Mol-Instincts database.
Full Descriptor File per Single Chemical Compound (Downloadable)
A total of more than 2,000 descriptors per single chemical compound is available as one Excel file, which can be obtained by downloading it from Mol-Instincts website after subscription or by requesting delivery service.
Code# for Deep Data Delivery Service: FDF0
Full Descriptor Sample File Download Location : Click Mol-In Sample > “View Our Data” > “Download Molecular Descriptors File (CSV)” button located at the right side below the 2D image of the chemical compound
Chemical Identifiers & Basic Information
Mol-Instincts Sample Location : Click Mol-In Sample > “View Our Data”
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image
ChemRTP Sample Location : Click ChemRTP Sample > Click a Compound Image
| Code# | Data Name | Determined by* | Samples | ||
|---|---|---|---|---|---|
| CIB1 | InChI | Definition | Mol-In Sample | ChemRTP Sample | |
| CIB2 | InChIKey | Definition | Mol-In Sample | ChemRTP Sample | |
| CIB3 | IUPAC Name | Definition | Mol-In Sample | ChemRTP Sample | |
| CIB4 | SMILES String | Definition | Mol-In Sample | ChemRTP Sample | |
| CIB5 | Synonyms | Traditional | Mol-In Sample | ChemRTP Sample | |
| CIB6 | Chemical Structure | Definition | Cholesterol Example | Mol-In Sample | ChemRTP Sample |
| CIB7 | Chemical Formula | Definition | Cholesterol Example | Mol-In Sample | ChemRTP Sample |
| CIB8 | Molecular Weight | Definition | Cholesterol Example | Mol-In Sample | ChemRTP Sample |
| CIB9 | Optimized Structure Data File (SDF/MOL, downloadable)** | Definition | Cholesterol Example | ||
*Originated from Mol-Instincts database and/or ChemRTP.
**Optimized structure based on DFT-B3LYP functional with 6-31G* basis set.
**Optimized structure based on DFT-B3LYP functional with 6-31G* basis set.
Free Radical Deep Data
Constant Thermo-Physicochemical, Thermodynamic, and Transport Properties (7)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRPC1 | Absolute Entropy of Ideal Gas at 298.15 K and 1 bar | QSQN |
| FRPC2 | Dipole Moment | Quantum Chemistry |
| FRPC3 | Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K | QSQN |
| FRPC4 | Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar | QSQN |
| FRPC5 | Radius of Gyration | Quantum Chemistry |
| FRPC6 | van der Waals Area | Quantum Chemistry |
| FRPC7 | van der Waals Reduced Volume | Quantum Chemistry |
*Originated from Mol-Instincts database
Temperature Dependent Thermo-Physicochemical, Thermodynamic, and Transport Properties (1)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRPT1 | Heat Capacity of Ideal Gas | QSQN |
*Originated from Mol-Instincts database
Spectra Data (3)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRS1 | IR (Infrared) Spectra | Quantum Chemistry |
| FRS2 | Downloadable IR (Infrared) JDX file | Quantum Chemistry |
| FRS3 | VCD (Vibrational Circular Dichroism) Spectra | Quantum Chemistry |
*Originated from Mol-Instincts database
Quantum Chemical Computation Data (60)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRQC1 | Number of Atoms | Quantum Chemistry |
| FRQC2 | Charge | Quantum Chemistry |
| FRQC3 | Spin Multiplicity | Quantum Chemistry |
| FRQC4 | Number of Electrons | Quantum Chemistry |
| FRQC5 | Number of Alpha Electrons | Quantum Chemistry |
| FRQC6 | Number of Beta Electrons | Quantum Chemistry |
| FRQC7 | Number of Basis Functions | Quantum Chemistry |
| FRQC8 | Number of Contracted Shells | Quantum Chemistry |
| FRQC9 | Highest Angular Momentum | Quantum Chemistry |
| FRQC10 | Largest Degree of Contraction | Quantum Chemistry |
| FRQC11 | number of primitive shells | Quantum Chemistry |
| FRQC12 | Virial Ratio | Quantum Chemistry |
| FRQC13 | Total Energy | Quantum Chemistry |
| FRQC14 | Atomic Numbers | Quantum Chemistry |
| FRQC15 | Nuclear Charges | Quantum Chemistry |
| FRQC16 | Cartesian Coordinate | Quantum Chemistry |
| FRQC17 | Cartesian Gradient | Quantum Chemistry |
| FRQC18 | Cartesian Force Constants | Quantum Chemistry |
| FRQC19 | Dipole Moment | Quantum Chemistry |
| FRQC20 | Mulliken Charges | Quantum Chemistry |
| FRQC21 | Integer Atom Types | Quantum Chemistry |
| FRQC22 | MM (Molecular Chemistry) Charges | Quantum Chemistry |
| FRQC23 | Integer Atomic Weights | Quantum Chemistry |
| FRQC24 | Real Atomic Weights | Quantum Chemistry |
| FRQC25 | Atom Residue Info | Quantum Chemistry |
| FRQC26 | Atom Fragment Info | Quantum Chemistry |
| FRQC27 | Atom Residue Num | Quantum Chemistry |
| FRQC28 | Nuclear Spins | Quantum Chemistry |
| FRQC29 | Nuclear ZEFF (Effective Charge) | Quantum Chemistry |
| FRQC30 | Nuclear QMom (Quadrupole Moment) | Quantum Chemistry |
| FRQC31 | Nuclear GFac (Magnetic Moment) | Quantum Chemistry |
| FRQC32 | MicOpt | Quantum Chemistry |
| FRQC33 | Constraint Structure | Quantum Chemistry |
| FRQC34 | ONIOM Charges | Quantum Chemistry |
| FRQC35 | ONIOM Spin Multiplicities | Quantum Chemistry |
| FRQC36 | Atom Layers | Quantum Chemistry |
| FRQC37 | Atom Modifiers | Quantum Chemistry |
| FRQC38 | Integer Atom Modified Types | Quantum Chemistry |
| FRQC39 | Link Atoms | Quantum Chemistry |
| FRQC40 | Atom Modified MM (Molecular Chemistry) Charges | Quantum Chemistry |
| FRQC41 | Link Distances | Quantum Chemistry |
| FRQC42 | NBond (Formal Number of Bonds) | Quantum Chemistry |
| FRQC43 | IBond Connectivity Information (Integer) | Quantum Chemistry |
| FRQC44 | RBond Connectivity Information (Real) | Quantum Chemistry |
| FRQC45 | Shell Types | Quantum Chemistry |
| FRQC46 | Number of Primitives Per Shell | Quantum Chemistry |
| FRQC47 | Shell to Atom Map | Quantum Chemistry |
| FRQC48 | Primitive Exponents | Quantum Chemistry |
| FRQC49 | Contraction Coefficients | Quantum Chemistry |
| FRQC50 | Contraction Coefficients for P Portion of S=P Shells | Quantum Chemistry |
| FRQC51 | Coordinates of Each Shell | Quantum Chemistry |
| FRQC52 | Alpha Orbital Energies | Quantum Chemistry |
| FRQC53 | Beta Orbital Energies | Quantum Chemistry |
| FRQC54 | NMR Shielding | Quantum Chemistry |
| FRQC55 | Spin-Rotation Tensors | Quantum Chemistry |
| FRQC56 | QEq (Charge Equilibration) Coupling Tensors | Quantum Chemistry |
| FRQC57 | Optimization Point: 1 Results for Each Geometry | Quantum Chemistry |
| FRQC58 | Optimization Point: 1 Geometries | Quantum Chemistry |
| FRQC59 | Optimization Point: 1 Gradient at Each Geometry | Quantum Chemistry |
| FRQC60 | Optimization Number of Geometries | Quantum Chemistry |
*Originated from Mol-Instincts database
3D Visualization, Animation & Analysis (11)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRQP1 | Optimized 3D Structure Data | Quantum Chemistry |
| FRQP2 | Optimized 3D Structure Image | Quantum Chemistry |
| FRQP3 | Optimized 3D Structure Interactive Visulization | Quantum Chemistry |
| FRQP4 | Optimized 3D Structure Bond Length and Bond Angle Measurement | Quantum Chemistry |
| FRQP5 | Vibrational Frequency Data | Quantum Chemistry |
| FRQP6 | Vibrational Frequency 3D Image | Quantum Chemistry |
| FRQP7 | Vibrational Frequency Interactive Visualization | Quantum Chemistry |
| FRQP8 | Vibrational Frequency 3D Animation | Quantum Chemistry |
| FRQP9 | Molecular Orbitals 2D Image | Quantum Chemistry |
| FRQP10 | Molecular Orbitals 3D Image | Quantum Chemistry |
| FRQP11 | Molecular Orbitals Interactive Visualization | Quantum Chemistry |
*Originated from Mol-Instincts database
Quantum Chemical Descriptors (156)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRQD1 | No. of Occupied Electronic Levels | Quantum Chemistry |
| FRQD2 | No. of Occupied Electronic Levels / # of Atoms | Quantum Chemistry |
| FRQD3 | HOMO-1 Energy | Quantum Chemistry |
| FRQD4 | HOMO Energy | Quantum Chemistry |
| FRQD5 | LUMO Energy | Quantum Chemistry |
| FRQD6 | LUMO+1 Energy | Quantum Chemistry |
| FRQD7 | HOMO - LUMO Energy Gap | Quantum Chemistry |
| FRQD8 | Min Nucleophilic Reactivity Index (S) | Quantum Chemistry |
| FRQD9 | Max Nucleophilic Reactivity Index (S) | Quantum Chemistry |
| FRQD10 | Average Nucleophilic Reactivity Index (S) | Quantum Chemistry |
| FRQD11 | Min Nucleophilic Reactivity Index (N) | Quantum Chemistry |
| FRQD12 | Max Nucleophilic Reactivity Index (N) | Quantum Chemistry |
| FRQD13 | Average Nucleophilic Reactivity Index (N) | Quantum Chemistry |
| FRQD14 | Min Nucleophilic Reactivity Index (C) | Quantum Chemistry |
| FRQD15 | Max Nucleophilic Reactivity Index (C) | Quantum Chemistry |
| FRQD16 | Average Nucleophilic Reactivity Index (C) | Quantum Chemistry |
| FRQD17 | Min Nucleophilic Reactivity Index (O) | Quantum Chemistry |
| FRQD18 | Max Nucleophilic Reactivity Index (O) | Quantum Chemistry |
| FRQD19 | Average Nucleophilic Reactivity Index (O) | Quantum Chemistry |
| FRQD20 | Min Electrophilic Reactivity Index (S) | Quantum Chemistry |
| FRQD21 | Max Electrophilic Reactivity Index (S) | Quantum Chemistry |
| FRQD22 | Average Electrophilic Reactivity Index (S) | Quantum Chemistry |
| FRQD23 | Min Electrophilic Reactivity Index (N) | Quantum Chemistry |
| FRQD24 | Max Electrophilic Reactivity Index (N) | Quantum Chemistry |
| FRQD25 | Average Electrophilic Reactivity Index (N) | Quantum Chemistry |
| FRQD26 | Min Electrophilic Reactivity Index (C) | Quantum Chemistry |
| FRQD27 | Max Electrophilic Reactivity Index (C) | Quantum Chemistry |
| FRQD28 | Average Electrophilic Reactivity Index (C) | Quantum Chemistry |
| FRQD29 | Min Electrophilic Reactivity Index (O) | Quantum Chemistry |
| FRQD30 | Max Electrophilic Reactivity Index (O) | Quantum Chemistry |
| FRQD31 | Average Electrophilic Reactivity Index (O) | Quantum Chemistry |
| FRQD32 | Min 1-Electron Reactivity Index (S) | Quantum Chemistry |
| FRQD33 | Max 1-Electron Reactivity Index (S) | Quantum Chemistry |
| FRQD34 | Average 1-Electron Reactivity Index (S) | Quantum Chemistry |
| FRQD35 | Min 1-Electron Reactivity Index (N) | Quantum Chemistry |
| FRQD36 | Max 1-Electron Reactivity Index (N) | Quantum Chemistry |
| FRQD37 | Average 1-Electron Reactivity Index (N) | Quantum Chemistry |
| FRQD38 | Min 1-Electron Reactivity Index (C) | Quantum Chemistry |
| FRQD39 | Max 1-Electron Reactivity Index (C) | Quantum Chemistry |
| FRQD40 | Average 1-Electron Reactivity Index (C) | Quantum Chemistry |
| FRQD41 | Min 1-Electron Reactivity Index (O) | Quantum Chemistry |
| FRQD42 | Max 1-Electron Reactivity Index (O) | Quantum Chemistry |
| FRQD43 | Average 1-Electron Reactivity Index (O) | Quantum Chemistry |
| FRQD44 | Max Net Atomic Charge (S) | Quantum Chemistry |
| FRQD45 | Min Net Atomic Charge (S) | Quantum Chemistry |
| FRQD46 | Max Net Atomic Charge (N) | Quantum Chemistry |
| FRQD47 | Min Net Atomic Charge (N) | Quantum Chemistry |
| FRQD48 | Max Net Atomic Charge (C) | Quantum Chemistry |
| FRQD49 | Min Net Atomic Charge (C) | Quantum Chemistry |
| FRQD50 | Max Net Atomic Charge (O) | Quantum Chemistry |
| FRQD51 | Min Net Atomic Charge (O) | Quantum Chemistry |
| FRQD52 | Max Net Atomic Charge (H) | Quantum Chemistry |
| FRQD53 | Min Net Atomic Charge (H) | Quantum Chemistry |
| FRQD54 | Max Net Atomic Charge | Quantum Chemistry |
| FRQD55 | Min Net Atomic Charge | Quantum Chemistry |
| FRQD56 | Total Molecular Dipole | Quantum Chemistry |
| FRQD57 | Total Point Charge Comp. (Molecular Dipole) | Quantum Chemistry |
| FRQD58 | Total Hybridization Comp. (Molecular Dipole) | Quantum Chemistry |
| FRQD59 | Image of The Onsager-Kirkwood Solvation Energy | Quantum Chemistry |
| FRQD60 | Total Molecular Surface Area | Quantum Chemistry |
| FRQD61 | Partial Positive Surface Area | Quantum Chemistry |
| FRQD62 | Partial Negative Surface Area | Quantum Chemistry |
| FRQD63 | Difference in Charged Partial Surface Areas (PPSA1-PNSA1) | Quantum Chemistry |
| FRQD64 | Fractional Partial Positive Surface Area (PPSA-1/TMSA) | Quantum Chemistry |
| FRQD65 | Fractional Partial Negative Surface Area (PNSA-1/TMSA) | Quantum Chemistry |
| FRQD66 | Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) | Quantum Chemistry |
| FRQD67 | Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) | Quantum Chemistry |
| FRQD68 | Total Charge Weighted Partial Positive Surface Area | Quantum Chemistry |
| FRQD69 | Total Charge Weighted Partial Negative Surface Area | Quantum Chemistry |
| FRQD70 | Difference in Charged Partial Surface Areas (PPSA2-PNSA2) | Quantum Chemistry |
| FRQD71 | Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) | Quantum Chemistry |
| FRQD72 | Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) | Quantum Chemistry |
| FRQD73 | Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) | Quantum Chemistry |
| FRQD74 | Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) | Quantum Chemistry |
| FRQD75 | Atomic Charge Weighted Partial Positive Surface Area | Quantum Chemistry |
| FRQD76 | Atomic Charge Weighted Partial Negative Surface Area | Quantum Chemistry |
| FRQD77 | Difference in Charged Partial Surface Areas (PPSA3-PNSA3) | Quantum Chemistry |
| FRQD78 | Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) | Quantum Chemistry |
| FRQD79 | Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) | Quantum Chemistry |
| FRQD80 | Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) | Quantum Chemistry |
| FRQD81 | Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) | Quantum Chemistry |
| FRQD82 | Relative Positive Charge (Most Positive Charge / Total Positive Charge) | Quantum Chemistry |
| FRQD83 | Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) | Quantum Chemistry |
| FRQD84 | Relative Negative Charge (Most Negative Charge / Total Negative Charge) | Quantum Chemistry |
| FRQD85 | Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) | Quantum Chemistry |
| FRQD86 | H-Donors Surface Area | Quantum Chemistry |
| FRQD87 | Fractional H-Donors Surface Area (HDSA/TMSA) | Quantum Chemistry |
| FRQD88 | H-Acceptors Surface Area | Quantum Chemistry |
| FRQD89 | Fractional H-Acceptors Surface Area (HASA/TMSA) | Quantum Chemistry |
| FRQD90 | H-Bonding Surface Area | Quantum Chemistry |
| FRQD91 | Fractional H-Bonding Surface Area (HBSA/TMSA) | Quantum Chemistry |
| FRQD92 | H-Donors Charged Surface Area | Quantum Chemistry |
| FRQD93 | Fractional H-Donors Charged Surface Area (HDCA/TMSA) | Quantum Chemistry |
| FRQD94 | H-Acceptors Charged Surface Area | Quantum Chemistry |
| FRQD95 | Fractional H-Acceptors Charged Surface Area (HACA/TMSA) | Quantum Chemistry |
| FRQD96 | H-Bonding Charged Surface Area | Quantum Chemistry |
| FRQD97 | Fractional H-Bonding Charged Surface Area (HBCA/TMSA) | Quantum Chemistry |
| FRQD98 | Min(N_H-Acceptor, N_H-Donor) | Quantum Chemistry |
| FRQD99 | Count Of H-Acceptor Sites | Quantum Chemistry |
| FRQD100 | Count Of H-Donor Sites | Quantum Chemistry |
| FRQD101 | HA Dependent H-Donors Surface Area-1 | Quantum Chemistry |
| FRQD102 | HA Dependent H-Donors Surface Area-1/TMSA | Quantum Chemistry |
| FRQD103 | HA Dependent H-Donors Surface Area-2 | Quantum Chemistry |
| FRQD104 | HA Dependent H-Donors Surface Area-2/TMSA | Quantum Chemistry |
| FRQD105 | HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQD106 | HA Dependent H-Donors Charged Surface Area-1 | Quantum Chemistry |
| FRQD107 | HA Dependent H-Donors Charged Surface Area-1/TMSA | Quantum Chemistry |
| FRQD108 | HA Dependent H-Donors Charged Surface Area-2 | Quantum Chemistry |
| FRQD109 | HA Dependent H-Donors Charged Surface Area-2/TMSA | Quantum Chemistry |
| FRQD110 | HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQD111 | H-Acceptors Surface Area-1 | Quantum Chemistry |
| FRQD112 | H-Acceptors Surface Area-1/TMSA | Quantum Chemistry |
| FRQD113 | H-Acceptors Surface Area-2 | Quantum Chemistry |
| FRQD114 | H-Acceptors Surface Area-2/TMSA | Quantum Chemistry |
| FRQD115 | H-Acceptors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQD116 | H-Acceptors Charged Surface Area-1 | Quantum Chemistry |
| FRQD117 | H-Acceptors Charged Surface Area-1/TMSA | Quantum Chemistry |
| FRQD118 | H-Acceptors Charged Surface Area-2 | Quantum Chemistry |
| FRQD119 | H-Acceptors Charged Surface Area-2/TMSA | Quantum Chemistry |
| FRQD120 | H-Acceptors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQD121 | Min Atomic Orbital Electronic Population | Quantum Chemistry |
| FRQD122 | Max Atomic Orbital Electronic Population | Quantum Chemistry |
| FRQD123 | Max Bond Order (Sigma-Sigma) | Quantum Chemistry |
| FRQD124 | Max Bond Order (Pi-Pi) | Quantum Chemistry |
| FRQD125 | Max Bond Order (Sigma-Pi) | Quantum Chemistry |
| FRQD126 | Min Valency (S) | Quantum Chemistry |
| FRQD127 | Max Valency (S) | Quantum Chemistry |
| FRQD128 | Average Valency (S) | Quantum Chemistry |
| FRQD129 | Min (>0.1) Bond Order (S) | Quantum Chemistry |
| FRQD130 | Max Bond Order (S) | Quantum Chemistry |
| FRQD131 | Average Bond Order (S) | Quantum Chemistry |
| FRQD132 | Min Valency (N) | Quantum Chemistry |
| FRQD133 | Max Valency (N) | Quantum Chemistry |
| FRQD134 | Average Valency (N) | Quantum Chemistry |
| FRQD135 | Min (>0.1) Bond Order (N) | Quantum Chemistry |
| FRQD136 | Max Bond Order (N) | Quantum Chemistry |
| FRQD137 | Average Bond Order (N) | Quantum Chemistry |
| FRQD138 | Min Valency (C) | Quantum Chemistry |
| FRQD139 | Max Valency (C) | Quantum Chemistry |
| FRQD140 | Average Valency (C) | Quantum Chemistry |
| FRQD141 | Min (>0.1) Bond Order (C) | Quantum Chemistry |
| FRQD142 | Max Bond Order (C) | Quantum Chemistry |
| FRQD143 | Average Bond Order (C) | Quantum Chemistry |
| FRQD144 | Min Valency (O) | Quantum Chemistry |
| FRQD145 | Max Valency (O) | Quantum Chemistry |
| FRQD146 | Average Valency (O) | Quantum Chemistry |
| FRQD147 | Min (>0.1) Bond Order (O) | Quantum Chemistry |
| FRQD148 | Max Bond Order (O) | Quantum Chemistry |
| FRQD149 | Average Bond Order (O) | Quantum Chemistry |
| FRQD150 | Min Valency (H) | Quantum Chemistry |
| FRQD151 | Max Valency (H) | Quantum Chemistry |
| FRQD152 | Average Valency (H) | Quantum Chemistry |
| FRQD153 | Min (>0.1) Bond Order (H) | Quantum Chemistry |
| FRQD154 | Max Bond Order (H) | Quantum Chemistry |
| FRQD155 | Average Bond Order (H) | Quantum Chemistry |
| FRQD156 | Full Molecular Orbitals Energies (HOMO, HOMO-1, HOMO-2…, LUMO, LUMO+1, LUMO+2…, etc.) | Quantum Chemistry |
*Originated from Mol-Instincts database
Electrostatic Descriptors (65)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRQE1 | Max Partial Charge (S) | Quantum Chemistry |
| FRQE2 | Min Partial Charge (S) | Quantum Chemistry |
| FRQE3 | Max Partial Charge (C) | Quantum Chemistry |
| FRQE4 | Min Partial Charge (C) | Quantum Chemistry |
| FRQE5 | Max Partial Charge (N) | Quantum Chemistry |
| FRQE6 | Min Partial Charge (N) | Quantum Chemistry |
| FRQE7 | Max Partial Charge (O) | Quantum Chemistry |
| FRQE8 | Min Partial Charge (O) | Quantum Chemistry |
| FRQE9 | Max Partial Charge (H) | Quantum Chemistry |
| FRQE10 | Min Partial Charge (H) | Quantum Chemistry |
| FRQE11 | Max Partial Charge | Quantum Chemistry |
| FRQE12 | Min Partial Charge | Quantum Chemistry |
| FRQE13 | Polarity Parameter | Quantum Chemistry |
| FRQE14 | Polarity Parameter/Square Distance | Quantum Chemistry |
| FRQE15 | Topographic Electronic Index (All Pairs) | Quantum Chemistry |
| FRQE16 | Topographic Electronic Index (All Bonds) | Quantum Chemistry |
| FRQE17 | Total Molecular Surface Area | Quantum Chemistry |
| FRQE18 | Partial Positive Surface Area | Quantum Chemistry |
| FRQE19 | Partial Negative Surface Area | Quantum Chemistry |
| FRQE20 | Difference in Charged Partial Surface Areas (PPSA1-PNSA1) | Quantum Chemistry |
| FRQE21 | Fractional Partial Positive Surface Area (PPSA-1/TMSA) | Quantum Chemistry |
| FRQE22 | Fractional Partial Negative Surface Area (PNSA-1/TMSA) | Quantum Chemistry |
| FRQE23 | Weighted Partial Positive Surface Area (PPSA1*TMSA/1000) | Quantum Chemistry |
| FRQE24 | Weighted Partial Negative Surface Area (PNSA1*TMSA/1000) | Quantum Chemistry |
| FRQE25 | Total Charge Weighted Partial Positive Surface Area | Quantum Chemistry |
| FRQE26 | Total Charge Weighted Partial Negative Surface Area | Quantum Chemistry |
| FRQE27 | Difference In Charged Partial Surface Areas (PPSA2-PNSA2) | Quantum Chemistry |
| FRQE28 | Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA) | Quantum Chemistry |
| FRQE29 | Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA) | Quantum Chemistry |
| FRQE30 | Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000) | Quantum Chemistry |
| FRQE31 | Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000) | Quantum Chemistry |
| FRQE32 | Atomic Charge Weighted Partial Positive Surface Area | Quantum Chemistry |
| FRQE33 | Atomic Charge Weighted Partial Negative Surface Area | Quantum Chemistry |
| FRQE34 | Difference in Charged Partial Surface Areas (PPSA3-PNSA3) | Quantum Chemistry |
| FRQE35 | Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA) | Quantum Chemistry |
| FRQE36 | Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA) | Quantum Chemistry |
| FRQE37 | Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000) | Quantum Chemistry |
| FRQE38 | Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000) | Quantum Chemistry |
| FRQE39 | Relative Positive Charge (Most Positive Charge / Total Positive Charge) | Quantum Chemistry |
| FRQE40 | Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG) | Quantum Chemistry |
| FRQE41 | Relative Negative Charge (Most Negative Charge / Total Negative Charge) | Quantum Chemistry |
| FRQE42 | Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG) | Quantum Chemistry |
| FRQE43 | Min(N_H-Acceptor, N_H-Donor) | Quantum Chemistry |
| FRQE44 | Count of H-Acceptor Sites | Quantum Chemistry |
| FRQE45 | Count of H-Donor Sites | Quantum Chemistry |
| FRQE46 | HA Dependent H-Donors Surface Area-1 | Quantum Chemistry |
| FRQE47 | HA Dependent H-Donors Surface Area-1/TMSA | Quantum Chemistry |
| FRQE48 | HA Dependent H-Donors Surface Area-2 | Quantum Chemistry |
| FRQE49 | HA Dependent H-Donors Surface Area-2/TMSA | Quantum Chemistry |
| FRQE50 | HA Dependent H-Donors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQE51 | HA Dependent H-Donors Charged Surface Area-1 | Quantum Chemistry |
| FRQE52 | HA Dependent H-Donors Charged Surface Area-1/TMSA | Quantum Chemistry |
| FRQE53 | HA Dependent H-Donors Charged Surface Area-2 | Quantum Chemistry |
| FRQE54 | HA Dependent H-Donors Charged Surface Area-2/TMSA | Quantum Chemistry |
| FRQE55 | HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQE56 | H-Acceptors Surface Area-1 | Quantum Chemistry |
| FRQE57 | H-Acceptors Surface Area-1/TMSA | Quantum Chemistry |
| FRQE58 | H-Acceptors Surface Area-2 | Quantum Chemistry |
| FRQE59 | H-Acceptors Surface Area-2/TMSA | Quantum Chemistry |
| FRQE60 | H-Acceptors Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
| FRQE61 | H-Acceptors Charged Surface Area-1 | Quantum Chemistry |
| FRQE62 | H-Acceptors Charged Surface Area-1/TMSA | Quantum Chemistry |
| FRQE63 | H-Acceptors Charged Surface Area-2 | Quantum Chemistry |
| FRQE64 | H-Acceptors Charged Surface Area-2/TMSA | Quantum Chemistry |
| FRQE65 | H-Acceptors Charged Surface Area-2/Sqrt(TMSA) | Quantum Chemistry |
*Originated from Mol-Instincts database
Constitutional Molecular Descriptors (20)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRCMD1 | Number of Atoms | Definition |
| FRCMD2 | Relative Number of C Atoms | Definition |
| FRCMD3 | Relative Number of H Atoms | Definition |
| FRCMD4 | Relative Number of O Atoms | Definition |
| FRCMD5 | Relative Number of N Atoms | Definition |
| FRCMD6 | Relative Number of S Atoms | Definition |
| FRCMD7 | Number of Single Bonds | Definition |
| FRCMD8 | Relative Number of Single Bonds | Definition |
| FRCMD9 | Relative Number of Double Bonds | Definition |
| FRCMD10 | Relative Number of Triple Bonds | Definition |
| FRCMD11 | Number of Aromatic Bonds | Definition |
| FRCMD12 | Relative Number of Aromatic Bonds | Definition |
| FRCMD13 | Relative Number of Rings | Definition |
| FRCMD14 | Relative Number of Benzene Rings | Definition |
| FRCMD15 | Molecular Weight | Definition |
| FRCMD16 | Relative Molecular Weight | Definition |
| FRCMD17 | Gravitation Index (All Bonds) | Definition |
| FRCMD18 | Gravitation Index (All Pairs) | Definition |
| FRCMD19 | Cubic Root of Gravitation Index (All Bonds) | Definition |
| FRCMD20 | Cubic Root of Gravitation Index (All Pairs) | Definition |
*Originated from Mol-Instincts database
Topological Molecular Descriptors (26)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRTMD1 | Kier Molecular Flexibility Index | Definition |
| FRTMD2 | Average Information Content (Order 0) | Definition |
| FRTMD3 | Average Information Content (Order 1) | Definition |
| FRTMD4 | Average Information Content (Order 2) | Definition |
| FRTMD5 | Information Content (Order 0) | Definition |
| FRTMD6 | Information Content (Order 1) | Definition |
| FRTMD7 | Information Content (Order 2) | Definition |
| FRTMD8 | Average Structural Information Content (Order 0) | Definition |
| FRTMD9 | Average Structural Information Content (Order 1) | Definition |
| FRTMD10 | Average Structural Information Content (Order 2) | Definition |
| FRTMD11 | Structural Information Content (Order 0) | Definition |
| FRTMD12 | Structural Information Content (Order 1) | Definition |
| FRTMD13 | Structural Information Content (Order 2) | Definition |
| FRTMD14 | Average Complementary Information Content (Order 0) | Definition |
| FRTMD15 | Average Complementary Information Content (Order 1) | Definition |
| FRTMD16 | Average Complementary Information Content (Order 2) | Definition |
| FRTMD17 | Complementary Information Content (Order 0) | Definition |
| FRTMD18 | Complementary Information Content (Order 1) | Definition |
| FRTMD19 | Complementary Information Content (Order 2) | Definition |
| FRTMD20 | Average Bonding Information Content (Order 0) | Definition |
| FRTMD21 | Average Bonding Information Content (Order 1) | Definition |
| FRTMD22 | Average Bonding Information Content (Order 2) | Definition |
| FRTMD23 | Bonding Information Content (Order 0) | Definition |
| FRTMD24 | Bonding Information Content (Order 1) | Definition |
| FRTMD25 | Bonding Information Content (Order 2) | Definition |
| FRTMD26 | Balaban Index | Definition |
*Originated from Mol-Instincts database
Geometrical Molecular Descriptors (12)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRGMD1 | Moment of Inertia A | Definition |
| FRGMD2 | Moment of Inertia B | Definition |
| FRGMD3 | Moment of Inertia C | Definition |
| FRGMD4 | XY Shadow | Definition |
| FRGMD5 | XY Shadow / XY Rectangle | Definition |
| FRGMD6 | YZ Shadow | Definition |
| FRGMD7 | YZ Shadow / YZ Rectangle | Definition |
| FRGMD8 | ZX Shadow | Definition |
| FRGMD9 | ZX Shadow / ZX Rectangle | Definition |
| FRGMD10 | Molecular Volume | Definition |
| FRGMD11 | Molecular Volume / XYZ Box | Definition |
| FRGMD12 | Molecular Surface Area | Definition |
*Originated from Mol-Instincts database
Full Descriptor File per Single Radical Compound (Downloadable)
A total of more than 270 descriptors per single radical compound is available as one Excel file, which can be obtained by downloading it from Mol-Instincts website after subscription or by requesting delivery service.
Code# for Deep Data Delivery Service: FRFDF0
Full Descriptor Sample File Download Location: Click Mol-In Sample > “View Our Data” > “Download Molecular Descriptors File (CSV)” button located at the right side below the 2D image of the chemical compound
Chemical Identifiers & Basic Information (8)
| Code# | Data Name | Determined by* |
|---|---|---|
| FRCIB1 | InChI | Definition |
| FRCIB2 | InChIKey | Definition |
| FRCIB3 | IUPAC Name | Definition |
| FRCIB4 | SMILES String | Definition |
| FRCIB5 | Chemical Structure | Definition |
| FRCIB6 | Chemical Formula | Definition |
| FRCIB7 | Molecular Weight | Definition |
| FRCIB8 | Optimized Structure Data File (SDF/MOL, downloadable)** | Definition |
*From Mol-Instincts database and ChemRTP.
**Optimized structure based on DFT-B3LYP functional with 6-31G* basis set.
**Optimized structure based on DFT-B3LYP functional with 6-31G* basis set.
Key Technical Information
- The Deep Data listed above are obtainable from the chemical compounds consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms only. Compounds containing other atoms are not applicable.
- All the quantum chemical computations have been carried out using B3LYP method with 6-31G* basis set followed by RI-MP2 energy correction with cc-pVDZ basis set for the compounds containing C, H, N, O, and S. For the compounds containing other atoms than C, H, N, O, and S atoms, B3LYP method with 3-21G* basis set has been used without energy correction. For more information quantum chemical computation, have a look at the technology description page. View Technology Description
- Some properties are determined by multiple approaches, so that multiple data points are available for your comparison. For example, the critical pressure is determined by 4 different approaches, i.e., the QSQN, QN, and the 2 traditional methods called Joback and Gani, so that 4 different critical pressure values in total for single compound are available.
- The property data determined by the traditional methods, e.g., Joback, Gani…, etc., are included in Mol-Instincts database. References are given at the bottom of each table above as footnotes.
- Since Mol-Instincts is a database, the Deep Data are available for the currently stored chemical compounds only. As of October 2022, more than 4 million compounds are available, which continuously increase at a rate of about 100,000 compounds per month. Please visit the compounds outline page for more information. View Outline of Deep Data Compounds
- If you need to obtain the Deep Data instantly by subscribing Mol-Instincts, it is required to check if the compounds of interests are available in Mol-Instincts database by searching the compounds at Mol-Instincts website. If the compounds you need are not available yet in the Mol-Instincts Database, please request custom compounds described in the Deep Services page.
- Since ChemRTP produces the data in real-time, there is no compound limitation as long as it is composed of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms. The available data from ChemRTP are, however, limited to around 25 property data. If you plan to subscribe ChemRTP, it is required to check if the data you need are available in ChemRTP by reviewing the ChemRTP Sample page.
- The property data determined by QSQN & QN technology given above have extensively been verified with more than 1.5 million experimental data points collected for over 7 years from many different sources. For details, please refer to the Technology Description page.
- Since most of the collectable experimental data have focused on the compounds containing up to 15 heavy atoms (atoms other than hydrogen), the property values determined by QSQN & QN technology have mostly been verified for the chemical compounds with up to 15 heavy atoms. The QSQN & QN values, therefore, may become less reliable when the compound contains too many heavy atoms.