| Formula | C2H6O |
| MW | 46.07 |
| InChIKey | LFQSCWFLJHTTHZ-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.16 |
| logP | -0.0014 |
| PSA | 20.23 |
| MR | 12.8898 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -56.75095 |
| PM7_Total_Energy_ev | -622.14964 |
| PM7_Electronic_Energy_ev | -1772.24826 |
| PM7_Dipole_Debye | 2.10474 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.683 |
| PM7_LUMO_Energy_ev | 2.964 |
| PM7_COSMO_Area_square_ang | 86.94 |
| PM7_COSMO_Volue_cubic_ang | 68.82 |
| PM7_Electron_Affinity_ev | -2.964 |
| PM7_Ionization_Energy_ev | 10.683 |
| PM7_Energy_Gap_ev | 13.647 |
| PM7_Global_Hardness_ev | 6.8235 |
| PM7_Global_Softness_ev | 0.14655235582911996 |
| PM7_Chemical_Potential_ev | -3.8595 |
| PM7_Electronigativity_ev | 3.8595 |
| PM7_Back_Donation_Energy_ev | -1.705875 |
| PM7_Electrophilicity_ev | 1.0915029127280722 |
| OPENEYE_Name | ethanol |
| SMILES | CCO |
| Canonical_SMILES | CCO |
| InChI | 1/C2H6O/c1-2-3/h3H,2H2,1H3 |
| InChI_3D | 1S/C2H6O/c1-2-3/h3H,2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:9nCCOHHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;s3;/rC:;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.433,2.25,0; |
| Duplicates | DB00898 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00898.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00898.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00898.sdf |