| Formula | C2H5NO |
| MW | 59.07 |
| InChIKey | DLFVBJFMPXGRIB-ZZOWFUDINA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.85 |
| logP | 0.1919 |
| PSA | 43.09 |
| MR | 14.6354 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -55.19583 |
| PM7_Total_Energy_ev | -795.32871 |
| PM7_Electronic_Energy_ev | -2386.67428 |
| PM7_Dipole_Debye | 4.18558 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.404 |
| PM7_LUMO_Energy_ev | 1.347 |
| PM7_COSMO_Area_square_ang | 95.4 |
| PM7_COSMO_Volue_cubic_ang | 77.84 |
| PM7_Electron_Affinity_ev | -1.347 |
| PM7_Ionization_Energy_ev | 10.404 |
| PM7_Energy_Gap_ev | 11.751 |
| PM7_Global_Hardness_ev | 5.8755 |
| PM7_Global_Softness_ev | 0.17019828099736192 |
| PM7_Chemical_Potential_ev | -4.5285 |
| PM7_Electronigativity_ev | 4.5285 |
| PM7_Back_Donation_Energy_ev | -1.468875 |
| PM7_Electrophilicity_ev | 1.7451546464130712 |
| OPENEYE_Name | acetamide |
| SMILES | C(=O)(C)N |
| Canonical_SMILES | CC(=O)N |
| InChI | 1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2 |
| InChI_3D | 1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) |
| AuxInfo | 1/1/N:2,1,3,4/F:m/rA:9nCCNOHHHHH/rB:s1;s1;d1;s2;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0; |
| Duplicates | DB02736 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02736.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02736.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02736.sdf |