| Formula | H2S |
| MW | 34.08 |
| InChIKey | RWSOTUBLDIXVET-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 3 |
| Number_Heavy_Atoms | 1 |
| Number_Rings | 0 |
| Number_Bonds | 2 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.33 |
| logP | 0.1128 |
| PSA | 25.3 |
| MR | 10.381 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -3.34361 |
| PM7_Total_Energy_ev | -203.84678 |
| PM7_Electronic_Energy_ev | -310.05075 |
| PM7_Dipole_Debye | 1.79161 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -9.37 |
| PM7_LUMO_Energy_ev | -0.839 |
| PM7_COSMO_Area_square_ang | 60.95 |
| PM7_COSMO_Volue_cubic_ang | 44.18 |
| PM7_Electron_Affinity_ev | 0.839 |
| PM7_Ionization_Energy_ev | 9.37 |
| PM7_Energy_Gap_ev | 8.531 |
| PM7_Global_Hardness_ev | 4.2655 |
| PM7_Global_Softness_ev | 0.23443910444262103 |
| PM7_Chemical_Potential_ev | -5.1045 |
| PM7_Electronigativity_ev | 5.1045 |
| PM7_Back_Donation_Energy_ev | -1.066375 |
| PM7_Electrophilicity_ev | 3.054263304419177 |
| OPENEYE_Name | hydrogen sulfide |
| SMILES | S |
| Canonical_SMILES | S |
| InChI | 1/H2S/h1H2 |
| InChI_3D | 1S/H2S/h1H2 |
| AuxInfo | 1/0/N:1/rA:3nSHH/rB:s1;s1;/rC:;.5,0,0;-.25,-.433,0; |
| Duplicates | DB11159_m3;DB11211_m1;DB13473_m1;DB13473_m2;DB13473_m3;DB13473_m4;DB13473_m5;DB13847_m1;DB13847_m2;DB13847_m3;DB13847_m4;DB13847_m5;DB13847_m6;DB13847_m7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11159_m3.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11159_m3.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11159_m3.sdf |