Table 2.
Topology of SOMAS database with selected descriptors.
| Column Name | Description | Type |
|---|---|---|
| Name | Name of compound | String |
| SMILES | SMILES representation of compound | String |
| Molar mass | Molar mass (g/mol) | Float |
| CASRN | CAS registry number | String |
| Solubility | Experimental aqueous solubility value (mg/L) | Float |
| Temperature | Temperature (K) | Float |
| Reference | Source paper, book, or weblink for solubility value | String |
| Standard InChIKey | Hashed key of the IUPAC International Chemical Identifier | String |
| Data group | Data source | String |
| Isomer | Number of stereoisomers by RDkit | Integer |
| Solvation energy | COSMO based solvation energy by DFT calculation (kJ/mol) | Double |
| Dipole moment | Dipole moment by DFT calculation (Debye) | Double |
| Molecular volume | Volume of DFT optimized structure (Å3) | Float |
| Molecular surface area | Surface area of DFT optimized structure (Å2) | Float |
| Quadrupole Moment | Quadrupole Moment Asymmetry by DFT calculation (Buck) | Double array |
| E_HOMO | HOMO energy (eV) | Double |
| E_LUMO | LUMO energy (eV) | Double |
| E_gap | HOMO-LUMO energy gap (eV) | Double |
| Cal logP | Calculated octanol-water partition coefficient | Float |
| Cal MR | Calculated molar refractivity | Float |
| TPSA | Topological polar surface area | Float |
| Labute ASA | Labute’s approximate surface area | Float |
| Balaban J index | Balaban’s J index | Float |
| Bertz CT index | A topological complexity index of compound | Float |