| Formula | O3P |
| MW | 78.97 |
| InChIKey | AQSJGOWTSHOLKH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | -3 |
| 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 | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -3.75 |
| logP | -0.8098 |
| PSA | 74.28 |
| MR | 13.5764 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 56.7761 |
| PM7_Total_Energy_ev | -1053.89598 |
| PM7_Electronic_Energy_ev | -2068.97809 |
| PM7_Dipole_Debye | 0.06621 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | 6.452 |
| PM7_LUMO_Energy_ev | 15.361 |
| PM7_COSMO_Area_square_ang | 88.8 |
| PM7_COSMO_Volue_cubic_ang | 71.52 |
| PM7_Electron_Affinity_ev | -15.361 |
| PM7_Ionization_Energy_ev | -6.452 |
| PM7_Energy_Gap_ev | 8.909 |
| PM7_Global_Hardness_ev | 4.4545 |
| PM7_Global_Softness_ev | 0.22449208665394546 |
| PM7_Chemical_Potential_ev | 10.9065 |
| PM7_Electronigativity_ev | -10.9065 |
| PM7_Back_Donation_Energy_ev | -1.113625 |
| PM7_Electrophilicity_ev | 13.351862414412391 |
| OPENEYE_Name | phosphite |
| SMILES | [O-]P([O-])[O-] |
| Canonical_SMILES | OP(O)O |
| InChI | 1/O3P/c1-4(2)3/q-3 |
| InChI_3D | 1S/H3O3P/c1-4(2)3/h1-3H |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2,3)/CRV:1-1,2-1,3-1/rA:4nO-O-O-P/rB:;;s1s2s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0; |
| Duplicates | ChEBI29930_s0;ChEBI45064 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29930_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29930_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29930_s0.sdf |