| Formula | H3O2P |
| MW | 66 |
| InChIKey | XRBCRPZXSCBRTK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.04 |
| logP | -0.5205 |
| PSA | 54.05 |
| MR | 12.7526 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -116.60643 |
| PM7_Total_Energy_ev | -807.88839 |
| PM7_Electronic_Energy_ev | -1664.63251 |
| PM7_Dipole_Debye | 1.53435 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.132 |
| PM7_LUMO_Energy_ev | -1.26 |
| PM7_COSMO_Area_square_ang | 83.89 |
| PM7_COSMO_Volue_cubic_ang | 66.11 |
| PM7_Electron_Affinity_ev | 1.26 |
| PM7_Ionization_Energy_ev | 10.132 |
| PM7_Energy_Gap_ev | 8.872 |
| PM7_Global_Hardness_ev | 4.436 |
| PM7_Global_Softness_ev | 0.2254283137962128 |
| PM7_Chemical_Potential_ev | -5.696 |
| PM7_Electronigativity_ev | 5.696 |
| PM7_Back_Donation_Energy_ev | -1.109 |
| PM7_Electrophilicity_ev | 3.656944995491434 |
| OPENEYE_Name | phosphonous acid |
| SMILES | OPO |
| Canonical_SMILES | OPO |
| InChI | 1/H3O2P/c1-3-2/h1-3H |
| InChI_3D | 1S/H3O2P/c1-3-2/h1-3H |
| AuxInfo | 1/0/N:1,2,3/E:(1,2)/rA:6nOOPHHH/rB:;s1s2;s1;s2;s3;/rC:;1.5,.866,0;1,0,0;-.25,-.433,0;2,.866,0;1.25,-.433,0; |
| Duplicates | ChEBI29261 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29261.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29261.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29261.sdf |