| Formula | H2O3P |
| MW | 80.99 |
| InChIKey | ABLZXFCXXLZCGV-REHLMBOANA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.47 |
| logP | -0.6393 |
| PSA | 81 |
| MR | 13.4391 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -225.18783 |
| PM7_Total_Energy_ev | -1092.78074 |
| PM7_Electronic_Energy_ev | -2415.88602 |
| PM7_Dipole_Debye | 2.28537 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -4.554 |
| PM7_LUMO_Energy_ev | 5.39 |
| PM7_COSMO_Area_square_ang | 89.88 |
| PM7_COSMO_Volue_cubic_ang | 72.2 |
| PM7_Electron_Affinity_ev | -5.39 |
| PM7_Ionization_Energy_ev | 4.554 |
| PM7_Energy_Gap_ev | 9.944 |
| PM7_Global_Hardness_ev | 4.972 |
| PM7_Global_Softness_ev | 0.2011263073209976 |
| PM7_Chemical_Potential_ev | 0.418 |
| PM7_Electronigativity_ev | -0.418 |
| PM7_Back_Donation_Energy_ev | -1.243 |
| PM7_Electrophilicity_ev | 0.01757079646017699 |
| OPENEYE_Name | hydroxyphosphinate |
| SMILES | [O-]P(=O)O |
| Canonical_SMILES | OP(=O)O |
| InChI | 1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1/fH2O3P/h1H/q-1 |
| InChI_3D | 1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2,3)/F:3,1,2,4/E:(2,3)/CRV:4.5/rA:6cO-OOPHH/rB:;;s1d2s3;s3;s4;/rC:;1,1,0;1,-1,0;1,0,0;1.433,-1.25,0;1.5,0,0; |
| Duplicates | ChEBI33462_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33462_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33462_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33462_s0.sdf |