| ChEBI36869 (11979) |
| Formula | N6 |
| MW | 84.04 |
| InChIKey | YRBKSJIXFZPPGF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 1 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 0 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.33 |
| logP | -1.9434 |
| PSA | 77.34 |
| MR | 13.212 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 172.84478 |
| PM7_Total_Energy_ev | -1111.98068 |
| PM7_Electronic_Energy_ev | -3664.90143 |
| PM7_Dipole_Debye | 0.00004 |
| PM7_Point_Group | D6h |
| PM7_HOMO_Energy_ev | -12.541 |
| PM7_LUMO_Energy_ev | -3.203 |
| PM7_COSMO_Area_square_ang | 93.78 |
| PM7_COSMO_Volue_cubic_ang | 78.59 |
| PM7_Electron_Affinity_ev | 3.203 |
| PM7_Ionization_Energy_ev | 12.541 |
| PM7_Energy_Gap_ev | 9.338 |
| PM7_Global_Hardness_ev | 4.669 |
| PM7_Global_Softness_ev | 0.21417862497322768 |
| PM7_Chemical_Potential_ev | -7.872 |
| PM7_Electronigativity_ev | 7.872 |
| PM7_Back_Donation_Energy_ev | -1.16725 |
| PM7_Electrophilicity_ev | 6.636151638466481 |
| OPENEYE_Name | hexazine |
| SMILES | n1nnnnn1 |
| Canonical_SMILES | n1nnnnn1 |
| InChI | 1/N6/c1-2-4-6-5-3-1 |
| InChI_3D | 1S/N6/c1-2-4-6-5-3-1 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:6nNNNNNN/rB:d1;s1;s2;d3;d4s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0; |
| Duplicates | ChEBI36869 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36869.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36869.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36869.sdf |