| Formula | HS5 |
| MW | 161.31 |
| InChIKey | FBNHIFPJXGPDIP-YSIPVCNVNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.29 |
| logP | 2.7056 |
| PSA | 153.5 |
| MR | 40.745 |
| ABS | 0.85 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -41.95838 |
| PM7_Total_Energy_ev | -900.3341 |
| PM7_Electronic_Energy_ev | -2608.3885 |
| PM7_Dipole_Debye | 5.89565 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -3.838 |
| PM7_LUMO_Energy_ev | 1.886 |
| PM7_COSMO_Area_square_ang | 158.3 |
| PM7_COSMO_Volue_cubic_ang | 159.15 |
| PM7_Electron_Affinity_ev | -1.886 |
| PM7_Ionization_Energy_ev | 3.838 |
| PM7_Energy_Gap_ev | 5.724 |
| PM7_Global_Hardness_ev | 2.862 |
| PM7_Global_Softness_ev | 0.3494060097833683 |
| PM7_Chemical_Potential_ev | -0.976 |
| PM7_Electronigativity_ev | 0.976 |
| PM7_Back_Donation_Energy_ev | -0.7155 |
| PM7_Electrophilicity_ev | 0.1664178895877009 |
| OPENEYE_Name | BLAH |
| SMILES | [S-]SSSS |
| Canonical_SMILES | SSSSS |
| InChI | 1/H2S5/c1-3-5-4-2/h1-2H/p-1/fHS5/h1h/q-1 |
| InChI_3D | 1S/H2S5/c1-3-5-4-2/h1-2H |
| AuxInfo | 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/rA:6nS-SSSSH/rB:;s1;s2;s3s4;s2;/rC:;3,-1.7321,0;1,0,0;2.5,-.866,0;1.5,-.866,0;3.5,-1.7321,0; |
| Duplicates | ChEBI30611 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30611.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30611.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30611.sdf |