| Formula | C3H6NO6P |
| MW | 183.06 |
| InChIKey | BZQFBWGGLXLEPQ-VKEHJSARNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 20 |
| Number_Heavy_Atoms | 11 |
| Number_Rings | 0 |
| Number_Bonds | 19 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -5.86 |
| logP | -2.2092 |
| PSA | 141.51 |
| MR | 34.344 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -315.17545 |
| PM7_Total_Energy_ev | -2586.17111 |
| PM7_Electronic_Energy_ev | -11268.08285 |
| PM7_Dipole_Debye | 1.83441 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -1.321 |
| PM7_LUMO_Energy_ev | 8.514 |
| PM7_COSMO_Area_square_ang | 167.52 |
| PM7_COSMO_Volue_cubic_ang | 167.21 |
| PM7_Electron_Affinity_ev | -8.514 |
| PM7_Ionization_Energy_ev | 1.321 |
| PM7_Energy_Gap_ev | 9.835 |
| PM7_Global_Hardness_ev | 4.9175 |
| PM7_Global_Softness_ev | 0.20335536349771224 |
| PM7_Chemical_Potential_ev | 3.5965 |
| PM7_Electronigativity_ev | -3.5965 |
| PM7_Back_Donation_Energy_ev | -1.229375 |
| PM7_Electrophilicity_ev | 1.3151817234367056 |
| OPENEYE_Name | (2~{R})-2-azaniumyl-3-phosphonatooxy-propanoate |
| SMILES | C(=O)(C(COP(=O)([O-])[O-])[NH3+])[O-] |
| Canonical_SMILES | OC(=O)[C@@H](COP(=O)(O)O)[NH3+] |
| InChI | 1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/fC3H6NO6P/h4H/q-2 |
| InChI_3D | 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p+1/t2-/m1/s1 |
| AuxInfo | 1/1/N:2,3,1,4,5,7,6,8,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:17cCCCN+OOO-O-O-OPHHHHHH/rB:;s1s2;s3;d1;;s1;;;s2;d6s8s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0; |
| Duplicates | ChEBI37713_p7;ChEBI57524;ChEBI58680;ChEBI67032_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37713_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37713_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37713_p7.sdf |