| Formula | H2O3P |
| MW | 80.99 |
| InChIKey | BLBIZNCSZLTDPW-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.42 |
| logP | -0.8098 |
| PSA | 74.28 |
| MR | 13.5764 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -221.04412 |
| PM7_Total_Energy_ev | -1092.60133 |
| PM7_Electronic_Energy_ev | -2461.94762 |
| PM7_Dipole_Debye | 1.74859 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -4.728 |
| PM7_LUMO_Energy_ev | 4.491 |
| PM7_COSMO_Area_square_ang | 89.81 |
| PM7_COSMO_Volue_cubic_ang | 73.42 |
| PM7_Electron_Affinity_ev | -4.491 |
| PM7_Ionization_Energy_ev | 4.728 |
| PM7_Energy_Gap_ev | 9.219 |
| PM7_Global_Hardness_ev | 4.6095 |
| PM7_Global_Softness_ev | 0.21694326933506888 |
| PM7_Chemical_Potential_ev | -0.1185 |
| PM7_Electronigativity_ev | 0.1185 |
| PM7_Back_Donation_Energy_ev | -1.152375 |
| PM7_Electrophilicity_ev | 0.0015231858119101854 |
| OPENEYE_Name | dihydrogen phosphite |
| SMILES | [O-]P(O)O |
| Canonical_SMILES | OP(O)O |
| InChI | 1/H2O3P/c1-4(2)3/h1-2H/q-1 |
| InChI_3D | 1S/H3O3P/c1-4(2)3/h1-3H |
| AuxInfo | 1/0/N:2,3,1,4/E:(1,2)/CRV:3-1/rA:6nO-OOPHH/rB:;;s1s2s3;s2;s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;1.25,1.299,0;1.25,-1.299,0; |
| Duplicates | ChEBI29258 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29258.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29258.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29258.sdf |