| Formula | CH6N2 |
| MW | 46.07 |
| InChIKey | RTWNYYOXLSILQN-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.97 |
| logP | 0.2619 |
| PSA | 52.04 |
| MR | 12.3358 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 12.20655 |
| PM7_Total_Energy_ev | -575.70352 |
| PM7_Electronic_Energy_ev | -1750.50744 |
| PM7_Dipole_Debye | 1.92406 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -9.751 |
| PM7_LUMO_Energy_ev | 3.382 |
| PM7_COSMO_Area_square_ang | 84.87 |
| PM7_COSMO_Volue_cubic_ang | 66.35 |
| PM7_Electron_Affinity_ev | -3.382 |
| PM7_Ionization_Energy_ev | 9.751 |
| PM7_Energy_Gap_ev | 13.133 |
| PM7_Global_Hardness_ev | 6.5665 |
| PM7_Global_Softness_ev | 0.15228812914033352 |
| PM7_Chemical_Potential_ev | -3.1845 |
| PM7_Electronigativity_ev | 3.1845 |
| PM7_Back_Donation_Energy_ev | -1.641625 |
| PM7_Electrophilicity_ev | 0.77218002360466 |
| OPENEYE_Name | methanediamine |
| SMILES | C(N)N |
| Canonical_SMILES | NCN |
| InChI | 1/CH6N2/c2-1-3/h1-3H2 |
| InChI_3D | 1S/CH6N2/c2-1-3/h1-3H2 |
| AuxInfo | 1/0/N:1,2,3/E:(2,3)/rA:9nCNNHHHHHH/rB:s1;s1;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;-1,0,0;0,-.5,0;0,.5,0;1.25,.433,0;1.25,-.433,0;-1.25,-.433,0;-1.25,.433,0; |
| Duplicates | ChEBI35413_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35413_p0.sdf |