| Formula | CH2N4 |
| MW | 70.05 |
| InChIKey | DFRRALWXTFSAEC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 1 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.72 |
| logP | -1.4807 |
| PSA | 49.44 |
| MR | 27.823 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 101.27273 |
| PM7_Total_Energy_ev | -891.68449 |
| PM7_Electronic_Energy_ev | -2817.06812 |
| PM7_Dipole_Debye | 3.66206 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -12.173 |
| PM7_LUMO_Energy_ev | -2.039 |
| PM7_COSMO_Area_square_ang | 92.16 |
| PM7_COSMO_Volue_cubic_ang | 76.57 |
| PM7_Electron_Affinity_ev | 2.039 |
| PM7_Ionization_Energy_ev | 12.173 |
| PM7_Energy_Gap_ev | 10.134 |
| PM7_Global_Hardness_ev | 5.067 |
| PM7_Global_Softness_ev | 0.19735543714229328 |
| PM7_Chemical_Potential_ev | -7.106 |
| PM7_Electronigativity_ev | 7.106 |
| PM7_Back_Donation_Energy_ev | -1.26675 |
| PM7_Electrophilicity_ev | 4.982754687191632 |
| OPENEYE_Name | 5~{H}-tetrazole |
| SMILES | C1N=NN=N1 |
| Canonical_SMILES | C1N=NN=N1 |
| InChI | 1/CH2N4/c1-2-4-5-3-1/h1H2 |
| InChI_3D | 1S/CH2N4/c1-2-4-5-3-1/h1H2 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:7nCNNNNHH/rB:s1;s1;d2;d3s4;s1;s1;/rC:;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.4569,-.2031,0;-.2506,.4326,0; |
| Duplicates | ChEBI35599_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35599_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35599_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35599_t0.sdf |