| Formula | CH6N |
| MW | 32.07 |
| InChIKey | BAVYZALUXZFZLV-ULURARQKNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.44 |
| logP | -1.1419 |
| PSA | 27.64 |
| MR | 10.8861 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 152.01119 |
| PM7_Total_Energy_ev | -383.06409 |
| PM7_Electronic_Energy_ev | -1086.65353 |
| PM7_Dipole_Debye | 2.49852 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -19.549 |
| PM7_LUMO_Energy_ev | -4.483 |
| PM7_COSMO_Area_square_ang | 73.71 |
| PM7_COSMO_Volue_cubic_ang | 54.07 |
| PM7_Electron_Affinity_ev | 4.483 |
| PM7_Ionization_Energy_ev | 19.549 |
| PM7_Energy_Gap_ev | 15.066 |
| PM7_Global_Hardness_ev | 7.533 |
| PM7_Global_Softness_ev | 0.132749236691889 |
| PM7_Chemical_Potential_ev | -12.016 |
| PM7_Electronigativity_ev | 12.016 |
| PM7_Back_Donation_Energy_ev | -1.88325 |
| PM7_Electrophilicity_ev | 9.583449887163148 |
| OPENEYE_Name | methylammonium |
| SMILES | C[NH3+] |
| Canonical_SMILES | C[NH3+] |
| InChI | 1/CH5N/c1-2/h2H2,1H3/p+1/fCH6N/h2H/q+1 |
| InChI_3D | 1S/CH5N/c1-2/h2H2,1H3/p+1 |
| AuxInfo | 1/1/N:1,2/F:m/rA:8nCN+HHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;.5,1,0; |
| Duplicates | DB01828_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01828_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01828_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01828_p7.sdf |