| Formula | C3H6NO5P |
| MW | 167.06 |
| InChIKey | LBTABPSJONFLPO-YZMCELQQNA-L |
| Entry_Date | 2023-09-01 |
| Net_Charge | -2 |
| Number_Atoms | 19 |
| Number_Heavy_Atoms | 10 |
| Number_Rings | 0 |
| Number_Bonds | 18 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -5.61 |
| logP | -2.1408 |
| PSA | 132.28 |
| MR | 33.259 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -243.00251 |
| PM7_Total_Energy_ev | -2289.53811 |
| PM7_Electronic_Energy_ev | -9433.54318 |
| PM7_Dipole_Debye | 4.62551 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -0.562 |
| PM7_LUMO_Energy_ev | 9.147 |
| PM7_COSMO_Area_square_ang | 161.48 |
| PM7_COSMO_Volue_cubic_ang | 159.81 |
| PM7_Electron_Affinity_ev | -9.147 |
| PM7_Ionization_Energy_ev | 0.562 |
| PM7_Energy_Gap_ev | 9.709 |
| PM7_Global_Hardness_ev | 4.8545 |
| PM7_Global_Softness_ev | 0.20599443815016993 |
| PM7_Chemical_Potential_ev | 4.2925 |
| PM7_Electronigativity_ev | -4.2925 |
| PM7_Back_Donation_Energy_ev | -1.213625 |
| PM7_Electrophilicity_ev | 1.8977810536615511 |
| OPENEYE_Name | (2~{S})-2-azaniumyl-3-phosphonato-propanoate |
| SMILES | C(=O)(C(CP(=O)([O-])[O-])[NH3+])[O-] |
| Canonical_SMILES | OC(=O)[C@@H](CP(=O)(O)O)[NH3+] |
| InChI | 1/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/fC3H6NO5P/h4H/q-2 |
| InChI_3D | 1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p+1/t2-/m1/s1 |
| AuxInfo | 1/1/N:2,3,1,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:m/E:m/rA:16cCCCN+OOO-O-O-PHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2d6s8s9;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.7321,-1,0;-.5,.866,0;.7321,-2.7321,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0; |
| Duplicates | DB03292_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03292_p7.sdf |