| Formula | HO5S |
| MW | 113.06 |
| InChIKey | FHHJDRFHHWUPDG-WLQKFSPGNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -3.22 |
| logP | 0.3596 |
| PSA | 92.21 |
| MR | 15.3066 |
| ABS | 0.56 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -185.93479 |
| PM7_Total_Energy_ev | -1665.92858 |
| PM7_Electronic_Energy_ev | -5104.56304 |
| PM7_Dipole_Debye | 2.14423 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -6.053 |
| PM7_LUMO_Energy_ev | 4.293 |
| PM7_COSMO_Area_square_ang | 106.19 |
| PM7_COSMO_Volue_cubic_ang | 90.04 |
| PM7_Electron_Affinity_ev | -4.293 |
| PM7_Ionization_Energy_ev | 6.053 |
| PM7_Energy_Gap_ev | 10.346 |
| PM7_Global_Hardness_ev | 5.173 |
| PM7_Global_Softness_ev | 0.19331142470520007 |
| PM7_Chemical_Potential_ev | -0.88 |
| PM7_Electronigativity_ev | 0.88 |
| PM7_Back_Donation_Energy_ev | -1.29325 |
| PM7_Electrophilicity_ev | 0.07485018364585347 |
| OPENEYE_Name | hydroxy sulfate |
| SMILES | [O-]S(=O)(=O)OO |
| Canonical_SMILES | OOS(=O)(=O)O |
| InChI | 1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/q-1 |
| InChI_3D | 1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4) |
| AuxInfo | 1/1/N:4,1,2,3,5,6/E:(2,3,4)/F:m/E:m/CRV:6.6/rA:7nO-OOOOSH/rB:;;;s4;s1d2d3s5;s4;/rC:;1,1,0;1,-1,0;2.5,-.866,0;2,0,0;1,0,0;3,-.866,0; |
| Duplicates | ChEBI33525 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33525.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33525.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33525.sdf |