| Formula | H3O3P |
| MW | 82 |
| InChIKey | ABLZXFCXXLZCGV-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 | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.81 |
| logP | -0.6393 |
| PSA | 81 |
| MR | 13.4391 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -190.75326 |
| PM7_Total_Energy_ev | -1104.6157 |
| PM7_Electronic_Energy_ev | -2580.48248 |
| PM7_Dipole_Debye | 1.27762 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.364 |
| PM7_LUMO_Energy_ev | 0.128 |
| PM7_COSMO_Area_square_ang | 92.94 |
| PM7_COSMO_Volue_cubic_ang | 75.68 |
| PM7_Electron_Affinity_ev | -0.128 |
| PM7_Ionization_Energy_ev | 10.364 |
| PM7_Energy_Gap_ev | 10.492 |
| PM7_Global_Hardness_ev | 5.246 |
| PM7_Global_Softness_ev | 0.19062142584826536 |
| PM7_Chemical_Potential_ev | -5.118 |
| PM7_Electronigativity_ev | 5.118 |
| PM7_Back_Donation_Energy_ev | -1.3115 |
| PM7_Electrophilicity_ev | 2.496561570720549 |
| OPENEYE_Name | phosphonic acid |
| SMILES | O=P(O)O |
| Canonical_SMILES | OP(=O)O |
| InChI | 1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/f/h1-2H |
| 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:2,3,1,4/E:(1,2)/CRV:4.5/rA:7nOOOPHHH/rB:;;d1s2s3;s2;s3;s4;/rC:;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;1.5,0,0; |
| Duplicates | ChEBI44976 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44976.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44976.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44976.sdf |