| Formula | CH5N |
| MW | 31.06 |
| InChIKey | BAVYZALUXZFZLV-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.44 |
| logP | 0.2752 |
| PSA | 26.02 |
| MR | 9.6284 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.11038 |
| PM7_Total_Energy_ev | -376.4185 |
| PM7_Electronic_Energy_ev | -974.18477 |
| PM7_Dipole_Debye | 2.1956 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.586 |
| PM7_LUMO_Energy_ev | 3.677 |
| PM7_COSMO_Area_square_ang | 70.81 |
| PM7_COSMO_Volue_cubic_ang | 51.57 |
| PM7_Electron_Affinity_ev | -3.677 |
| PM7_Ionization_Energy_ev | 9.586 |
| PM7_Energy_Gap_ev | 13.263 |
| PM7_Global_Hardness_ev | 6.6315 |
| PM7_Global_Softness_ev | 0.15079544597753147 |
| PM7_Chemical_Potential_ev | -2.9545 |
| PM7_Electronigativity_ev | 2.9545 |
| PM7_Back_Donation_Energy_ev | -1.657875 |
| PM7_Electrophilicity_ev | 0.658152020658976 |
| OPENEYE_Name | methanamine |
| SMILES | CN |
| Canonical_SMILES | CN |
| InChI | 1/CH5N/c1-2/h2H2,1H3 |
| InChI_3D | 1S/CH5N/c1-2/h2H2,1H3 |
| AuxInfo | 1/0/N:1,2/rA:7nCNHHHHH/rB:s1;s1;s1;s1;s2;s2;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,1.25,0;.433,1.25,0; |
| Duplicates | DB01828_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01828_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01828_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01828_p0.sdf |