| Formula | H6N2 |
| MW | 34.06 |
| InChIKey | DIDREYHESYMPRP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 2 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.88 |
| logP | -2.6148 |
| PSA | 55.28 |
| MR | 10.0442 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 501.85846 |
| PM7_Total_Energy_ev | -431.37159 |
| PM7_Electronic_Energy_ev | -1199.69552 |
| PM7_Dipole_Debye | 0.00171 |
| PM7_Point_Group | D3d |
| PM7_HOMO_Energy_ev | -28.885 |
| PM7_LUMO_Energy_ev | 0 |
| PM7_COSMO_Area_square_ang | 73.15 |
| PM7_COSMO_Volue_cubic_ang | 52.3 |
| PM7_Electron_Affinity_ev | -2.463 |
| PM7_Ionization_Energy_ev | -14.726 |
| PM7_Energy_Gap_ev | 14.726 |
| PM7_Global_Hardness_ev | 7.363 |
| PM7_Global_Softness_ev | 0.13581420616596496 |
| PM7_Chemical_Potential_ev | -3.7265 |
| PM7_Electronigativity_ev | 3.7265 |
| PM7_Back_Donation_Energy_ev | -1.84075 |
| PM7_Electrophilicity_ev | 0.943012511883743 |
| OPENEYE_Name | azaniumylammonium |
| SMILES | [NH3+][NH3+] |
| Canonical_SMILES | [NH3+][NH3+] |
| InChI | 1/H6N2/c1-2/h1-2H3/q+2 |
| InChI_3D | 1S/H6N2/c1-2/h1-2H3/q+2 |
| AuxInfo | 1/0/N:1,2/E:(1,2)/CRV:1+1,2+1/rA:8nN+N+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 | ChEBI35325_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35325_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35325_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35325_p0.sdf |