| Formula | C6H6O7 |
| MW | 190.11 |
| InChIKey | QUURPCHWPQNNGL-VHOYBZQGNA-L |
| Entry_Date | 2023-09-01 |
| Net_Charge | -2 |
| Number_Atoms | 21 |
| Number_Heavy_Atoms | 13 |
| Number_Rings | 0 |
| Number_Bonds | 20 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 2 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.98 |
| logP | -2.1634 |
| PSA | 132.13 |
| MR | 37.0232 |
| ABS | 0.56 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -323.63822 |
| PM7_Total_Energy_ev | -2887.02911 |
| PM7_Electronic_Energy_ev | -13394.67946 |
| PM7_Dipole_Debye | 4.12788 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -2.22 |
| PM7_LUMO_Energy_ev | 7.047 |
| PM7_COSMO_Area_square_ang | 196.17 |
| PM7_COSMO_Volue_cubic_ang | 197.9 |
| PM7_Electron_Affinity_ev | -7.047 |
| PM7_Ionization_Energy_ev | 2.22 |
| PM7_Energy_Gap_ev | 9.267 |
| PM7_Global_Hardness_ev | 4.6335 |
| PM7_Global_Softness_ev | 0.21581957483543757 |
| PM7_Chemical_Potential_ev | 2.4135 |
| PM7_Electronigativity_ev | -2.4135 |
| PM7_Back_Donation_Energy_ev | -1.158375 |
| PM7_Electrophilicity_ev | 0.6285725963094853 |
| OPENEYE_Name | (2~{R},3~{S})-2,3-dihydroxy-5-oxo-hexanedioate |
| SMILES | C(=O)(C(=O)[O-])CC(C(C(=O)[O-])O)O |
| Canonical_SMILES | O[C@H]([C@H](CC(=O)C(=O)O)O)C(=O)O |
| InChI | 1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/fC6H6O7/q-2 |
| InChI_3D | 1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1 |
| AuxInfo | 1/1/N:4,6,1,5,2,3,13,9,12,7,10,8,11/E:(10,11)(12,13)/F:m/E:m/rA:19cCCCCCCO-O-OOOOOHHHHHH/rB:s1;;s1;s3;s4s5;s2;s3;d1;d2;d3;s5;s6;s4;s4;s5;s6;s12;s13;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;-3,3.4641,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.933,2.3481,0;-.567,1.9821,0;-.634,3.5981,0;-1.866,.7321,0; |
| Duplicates | DB03237 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03237.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03237.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03237.sdf |