| Formula | C3H6N |
| MW | 56.09 |
| InChIKey | JEGVKBYNUPNGJU-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.68 |
| logP | 0.69538 |
| PSA | 23.79 |
| MR | 17.341 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 193.02116 |
| PM7_Total_Energy_ev | -627.47706 |
| PM7_Electronic_Energy_ev | -2081.06957 |
| PM7_Dipole_Debye | 3.07999 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -17.396 |
| PM7_LUMO_Energy_ev | -5.478 |
| PM7_COSMO_Area_square_ang | 105.32 |
| PM7_COSMO_Volue_cubic_ang | 87.51 |
| PM7_Electron_Affinity_ev | 5.478 |
| PM7_Ionization_Energy_ev | 17.396 |
| PM7_Energy_Gap_ev | 11.918 |
| PM7_Global_Hardness_ev | 5.959 |
| PM7_Global_Softness_ev | 0.16781339150864238 |
| PM7_Chemical_Potential_ev | -11.437 |
| PM7_Electronigativity_ev | 11.437 |
| PM7_Back_Donation_Energy_ev | -1.48975 |
| PM7_Electrophilicity_ev | 10.975412737036416 |
| OPENEYE_Name | ethyl(methylidyne)ammonium |
| SMILES | C#[N+]CC |
| Canonical_SMILES | CC[N]#C |
| InChI | 1/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1 |
| InChI_3D | 1S/C3H6N/c1-3-4-2/h2H,3H2,1H3 |
| AuxInfo | 1/0/N:2,1,3,4/CRV:4+1/rA:10nCCCN+HHHHHH/rB:;s2;t1s3;s1;s2;s2;s2;s3;s3;/rC:;3,0,0;2,0,0;1,0,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;2,-.5,0;2,.5,0; |
| Duplicates | DB03399 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03399.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03399.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03399.sdf |