| Formula | H3OP |
| MW | 50 |
| InChIKey | MPQXHAGKBWFSNV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.63 |
| logP | -0.0607 |
| PSA | 26.88 |
| MR | 11.7915 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -57.89792 |
| PM7_Total_Energy_ev | -511.82971 |
| PM7_Electronic_Energy_ev | -874.54992 |
| PM7_Dipole_Debye | 4.62415 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -10.811 |
| PM7_LUMO_Energy_ev | 1.353 |
| PM7_COSMO_Area_square_ang | 71.66 |
| PM7_COSMO_Volue_cubic_ang | 53.15 |
| PM7_Electron_Affinity_ev | -1.353 |
| PM7_Ionization_Energy_ev | 10.811 |
| PM7_Energy_Gap_ev | 12.164 |
| PM7_Global_Hardness_ev | 6.082 |
| PM7_Global_Softness_ev | 0.1644195988161789 |
| PM7_Chemical_Potential_ev | -4.729 |
| PM7_Electronigativity_ev | 4.729 |
| PM7_Back_Donation_Energy_ev | -1.5205 |
| PM7_Electrophilicity_ev | 1.8384939986846431 |
| OPENEYE_Name | oxo-$l^{5}-phosphane |
| SMILES | O=[PH3] |
| Canonical_SMILES | O=P |
| InChI | 1/H3OP/c1-2/h2H3 |
| InChI_3D | 1S/H3OP/c1-2/h2H3 |
| AuxInfo | 1/0/N:1,2/CRV:2.5/rA:5nOPHHH/rB:d1;s2;s2;s2;/rC:;1,0,0;1,.5,0;1.5,0,0;1,-.5,0; |
| Duplicates | ChEBI33125_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33125_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33125_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33125_s0.sdf |