| Formula | HO2P |
| MW | 63.98 |
| InChIKey | GQZXNSPRSGFJLY-OKIMJQNENA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.09 |
| logP | -0.35 |
| PSA | 47.11 |
| MR | 12.6153 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -96.89163 |
| PM7_Total_Energy_ev | -780.3754 |
| PM7_Electronic_Energy_ev | -1407.72516 |
| PM7_Dipole_Debye | 3.00205 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.253 |
| PM7_LUMO_Energy_ev | -2.093 |
| PM7_COSMO_Area_square_ang | 78 |
| PM7_COSMO_Volue_cubic_ang | 60.09 |
| PM7_Electron_Affinity_ev | 2.093 |
| PM7_Ionization_Energy_ev | 10.253 |
| PM7_Energy_Gap_ev | 8.16 |
| PM7_Global_Hardness_ev | 4.08 |
| PM7_Global_Softness_ev | 0.24509803921568626 |
| PM7_Chemical_Potential_ev | -6.173 |
| PM7_Electronigativity_ev | 6.173 |
| PM7_Back_Donation_Energy_ev | -1.02 |
| PM7_Electrophilicity_ev | 4.6698442401960785 |
| OPENEYE_Name | phosphenous acid |
| SMILES | O=PO |
| Canonical_SMILES | OP=O |
| InChI | 1/HO2P/c1-3-2/h(H,1,2)/f/h1H |
| InChI_3D | 1S/H3O2P/c1-3-2/h3H2,(H,1,2) |
| AuxInfo | 1/1/N:1,2,3/E:(1,2)/F:2,1,3/rA:4nOOPH/rB:;d1s2;s2;/rC:;1.5,-.866,0;1,0,0;2,-.866,0; |
| Duplicates | ChEBI36363 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36363.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36363.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36363.sdf |