| Formula | H3O4P |
| MW | 98 |
| InChIKey | NBIIXXVUZAFLBC-UGMYVIKVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.52 |
| logP | -0.9286 |
| PSA | 87.57 |
| MR | 14.2629 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -252.81845 |
| PM7_Total_Energy_ev | -1400.81591 |
| PM7_Electronic_Energy_ev | -3680.75912 |
| PM7_Dipole_Debye | 0.87276 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.275 |
| PM7_LUMO_Energy_ev | -0.185 |
| PM7_COSMO_Area_square_ang | 102.9 |
| PM7_COSMO_Volue_cubic_ang | 86.06 |
| PM7_Electron_Affinity_ev | 0.185 |
| PM7_Ionization_Energy_ev | 10.275 |
| PM7_Energy_Gap_ev | 10.09 |
| PM7_Global_Hardness_ev | 5.045 |
| PM7_Global_Softness_ev | 0.19821605550049554 |
| PM7_Chemical_Potential_ev | -5.23 |
| PM7_Electronigativity_ev | 5.23 |
| PM7_Back_Donation_Energy_ev | -1.26125 |
| PM7_Electrophilicity_ev | 2.7108919722497524 |
| OPENEYE_Name | phosphoric acid |
| SMILES | O=P(O)(O)O |
| Canonical_SMILES | OP(=O)(O)O |
| InChI | 1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H |
| InChI_3D | 1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:2,3,4,1,5/E:(1,2,3)/rA:8nOOOOPHHH/rB:;;;d1s2s3s4;s2;s3;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;.567,1.25,0;1.433,-1.25,0;2.25,.433,0; |
| Duplicates | DB09394;DB17118_m1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09394.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09394.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09394.sdf |