| Formula | C3H8O |
| MW | 60.1 |
| InChIKey | BDERNNFJNOPAEC-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 12 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 11 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| 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 | 0.33 |
| logP | 0.3887 |
| PSA | 20.23 |
| MR | 17.6968 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -60.08494 |
| PM7_Total_Energy_ev | -772.04307 |
| PM7_Electronic_Energy_ev | -2595.21123 |
| PM7_Dipole_Debye | 1.95164 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.518 |
| PM7_LUMO_Energy_ev | 2.891 |
| PM7_COSMO_Area_square_ang | 107.14 |
| PM7_COSMO_Volue_cubic_ang | 90.59 |
| PM7_Electron_Affinity_ev | -2.891 |
| PM7_Ionization_Energy_ev | 10.518 |
| PM7_Energy_Gap_ev | 13.409 |
| PM7_Global_Hardness_ev | 6.7045 |
| PM7_Global_Softness_ev | 0.14915355358341412 |
| PM7_Chemical_Potential_ev | -3.8135 |
| PM7_Electronigativity_ev | 3.8135 |
| PM7_Back_Donation_Energy_ev | -1.676125 |
| PM7_Electrophilicity_ev | 1.0845538257886493 |
| OPENEYE_Name | propan-1-ol |
| SMILES | CCCO |
| Canonical_SMILES | CCCO |
| InChI | 1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 |
| InChI_3D | 1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 |
| AuxInfo | 1/0/N:1,2,3,4/rA:12nCCCOHHHHHHHH/rB:s1;s2;s3;s1;s1;s1;s2;s2;s3;s3;s4;/rC:;0,1,0;0,2,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.433,3.25,0; |
| Duplicates | DB03175 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03175.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03175.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03175.sdf |