| 項目名 | 項目の説明 |
|---|---|
| MOLECULAR_WEIGHT |
Molecular weight |
| LIGANDBOX_ID |
ID in LigandBox |
| SINGLE |
"TRUE" if the entry is extacted as single conformer, else "FALSE". |
| SOURCE |
Source of this compound |
| SOURCE_ID |
ID in the source |
| MOLECULAR_FORMULA |
Molecular formula |
| NUM_OF_DONOR |
Number of hydrogen bond donors |
| NUM_OF_ACCEPTOR |
Number of hydrogen bond acceptors |
| NUM_OF_CHIRAL_ATOMS |
Number of chiral atoms |
| TPSA |
Topological Polar Surface Area |
| HOMO |
Highest Occupied Molecular Orbital energy |
| LUMO |
Lowest Unoccupied Molecular Orbital energy |
| LOGP |
Partition coefficient |
| LOGS |
Solubility |
| INCHI |
InChI |
| INCHI_KEY |
InChIKey |
| MOL2_FILE |
URL of mol2 file for the entry |
| MOLECULAR_CHARGE |
Molecular charge |