| Formula | C2H7N |
| MW | 45.08 |
| InChIKey | ROSDSFDQCJNGOL-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.05 |
| logP | 0.2265 |
| PSA | 12.03 |
| MR | 14.5297 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.91171 |
| PM7_Total_Energy_ev | -526.20774 |
| PM7_Electronic_Energy_ev | -1697.6708 |
| PM7_Dipole_Debye | 1.97579 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.046 |
| PM7_LUMO_Energy_ev | 3.325 |
| PM7_COSMO_Area_square_ang | 91.84 |
| PM7_COSMO_Volue_cubic_ang | 74.27 |
| PM7_Electron_Affinity_ev | -3.325 |
| PM7_Ionization_Energy_ev | 9.046 |
| PM7_Energy_Gap_ev | 12.371 |
| PM7_Global_Hardness_ev | 6.1855 |
| PM7_Global_Softness_ev | 0.16166841807452914 |
| PM7_Chemical_Potential_ev | -2.8605 |
| PM7_Electronigativity_ev | 2.8605 |
| PM7_Back_Donation_Energy_ev | -1.546375 |
| PM7_Electrophilicity_ev | 0.6614227022876081 |
| OPENEYE_Name | ~{N}-methylmethanamine |
| SMILES | CNC |
| Canonical_SMILES | CNC |
| InChI | 1/C2H7N/c1-3-2/h3H,1-2H3 |
| InChI_3D | 1S/C2H7N/c1-3-2/h3H,1-2H3 |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:10nCCNHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s1;s1;s1;/rC:;-.866,1.5,0;0,1,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.433,1.25,0;.5,0,0;0,-.5,0;-.5,0,0; |
| Duplicates | DB04337_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04337_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04337_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04337_t1.sdf |