| Formula | H3O3P |
| MW | 82 |
| InChIKey | OJMIONKXNSYLSR-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.75 |
| logP | -0.8098 |
| PSA | 74.28 |
| MR | 13.5764 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -186.79894 |
| PM7_Total_Energy_ev | -1104.44417 |
| PM7_Electronic_Energy_ev | -2631.09644 |
| PM7_Dipole_Debye | 0.63204 |
| PM7_Point_Group | C3 |
| PM7_HOMO_Energy_ev | -9.757 |
| PM7_LUMO_Energy_ev | -0.296 |
| PM7_COSMO_Area_square_ang | 91.82 |
| PM7_COSMO_Volue_cubic_ang | 75.52 |
| PM7_Electron_Affinity_ev | 0.296 |
| PM7_Ionization_Energy_ev | 9.757 |
| PM7_Energy_Gap_ev | 9.461 |
| PM7_Global_Hardness_ev | 4.7305 |
| PM7_Global_Softness_ev | 0.2113941443822006 |
| PM7_Chemical_Potential_ev | -5.0265 |
| PM7_Electronigativity_ev | 5.0265 |
| PM7_Back_Donation_Energy_ev | -1.182625 |
| PM7_Electrophilicity_ev | 2.6705107546770956 |
| OPENEYE_Name | phosphorous acid |
| SMILES | OP(O)O |
| Canonical_SMILES | OP(O)O |
| InChI | 1/H3O3P/c1-4(2)3/h1-3H |
| InChI_3D | 1S/H3O3P/c1-4(2)3/h1-3H |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2,3)/rA:7nOOOPHHH/rB:;;s1s2s3;s1;s2;s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;-.25,-.433,0;1.25,1.299,0;2,-.866,0; |
| Duplicates | ChEBI36361 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36361.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36361.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36361.sdf |