| Formula | CH5O2P |
| MW | 80.02 |
| InChIKey | BCDIWLCKOCHCIH-QEZKKOIZNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| 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 | 0.06 |
| logP | 0.0832 |
| PSA | 60.77 |
| MR | 17.0843 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -132.37419 |
| PM7_Total_Energy_ev | -958.32519 |
| PM7_Electronic_Energy_ev | -2447.4859 |
| PM7_Dipole_Debye | 3.8337 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.877 |
| PM7_LUMO_Energy_ev | 0.159 |
| PM7_COSMO_Area_square_ang | 102.64 |
| PM7_COSMO_Volue_cubic_ang | 87.28 |
| PM7_Electron_Affinity_ev | -0.159 |
| PM7_Ionization_Energy_ev | 9.877 |
| PM7_Energy_Gap_ev | 10.036 |
| PM7_Global_Hardness_ev | 5.018 |
| PM7_Global_Softness_ev | 0.1992825827022718 |
| PM7_Chemical_Potential_ev | -4.859 |
| PM7_Electronigativity_ev | 4.859 |
| PM7_Back_Donation_Energy_ev | -1.2545 |
| PM7_Electrophilicity_ev | 2.352519031486648 |
| OPENEYE_Name | methylphosphinic acid |
| SMILES | CP(=O)O |
| Canonical_SMILES | C[P@H](=O)O |
| InChI | 1/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/f/h2H |
| InChI_3D | 1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(2,3)/F:1,3,2,4/CRV:4.5/rA:9cCOOPHHHHH/rB:;;s1d2s3;s1;s1;s1;s3;s4;/rC:;-1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.433,2.25,0;.5,1,0; |
| Duplicates | DB02845 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02845.sdf |