| Formula | H3O2PS |
| MW | 98.06 |
| InChIKey | FUWGSUOSJRCEIV-KRMADWITNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.28 |
| logP | 0.1277 |
| PSA | 96.02 |
| MR | 20.3436 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -135.99409 |
| PM7_Total_Energy_ev | -985.76746 |
| PM7_Electronic_Energy_ev | -2363.78312 |
| PM7_Dipole_Debye | 3.18428 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.238 |
| PM7_LUMO_Energy_ev | -0.569 |
| PM7_COSMO_Area_square_ang | 108.92 |
| PM7_COSMO_Volue_cubic_ang | 94.38 |
| PM7_Electron_Affinity_ev | 0.569 |
| PM7_Ionization_Energy_ev | 9.238 |
| PM7_Energy_Gap_ev | 8.669 |
| PM7_Global_Hardness_ev | 4.3345 |
| PM7_Global_Softness_ev | 0.23070711731456917 |
| PM7_Chemical_Potential_ev | -4.9035 |
| PM7_Electronigativity_ev | 4.9035 |
| PM7_Back_Donation_Energy_ev | -1.083625 |
| PM7_Electrophilicity_ev | 2.773596983504441 |
| OPENEYE_Name | dihydroxy(thioxo)-$l^{5}-phosphane |
| SMILES | OP(=S)O |
| Canonical_SMILES | OP(=S)O |
| InChI | 1/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)/f/h1-2H |
| InChI_3D | 1S/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2)/F:m/E:m/CRV:3.5/rA:7nOOPSHHH/rB:;s1s2;d3;s1;s2;s3;/rC:;2,0,0;1,0,0;1,1,0;-.25,-.433,0;2.25,.433,0;1,-.5,0; |
| Duplicates | ChEBI50151 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50151.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50151.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50151.sdf |