| Formula | C2H4O |
| MW | 44.05 |
| InChIKey | IAYPIBMASNFSPL-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 1 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.38 |
| logP | 0.0166 |
| PSA | 12.53 |
| MR | 10.699 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -9.84747 |
| PM7_Total_Energy_ev | -593.45934 |
| PM7_Electronic_Energy_ev | -1561.92292 |
| PM7_Dipole_Debye | 2.00547 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -10.586 |
| PM7_LUMO_Energy_ev | 2.104 |
| PM7_COSMO_Area_square_ang | 79.19 |
| PM7_COSMO_Volue_cubic_ang | 61.14 |
| PM7_Electron_Affinity_ev | -2.104 |
| PM7_Ionization_Energy_ev | 10.586 |
| PM7_Energy_Gap_ev | 12.69 |
| PM7_Global_Hardness_ev | 6.345 |
| PM7_Global_Softness_ev | 0.15760441292356187 |
| PM7_Chemical_Potential_ev | -4.241 |
| PM7_Electronigativity_ev | 4.241 |
| PM7_Back_Donation_Energy_ev | -1.58625 |
| PM7_Electrophilicity_ev | 1.4173428684003153 |
| OPENEYE_Name | oxirane |
| SMILES | C1CO1 |
| Canonical_SMILES | O1CC1 |
| InChI | 1/C2H4O/c1-2-3-1/h1-2H2 |
| InChI_3D | 1S/C2H4O/c1-2-3-1/h1-2H2 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:7nCCOHHHH/rB:s1;s1s2;s1;s1;s2;s2;/rC:;1,0,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0; |
| Duplicates | DB11451_m1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11451_m1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11451_m1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11451_m1.sdf |