| CHEMBL108574 (9190) |
| Formula | C20H17Cl2NO7 |
| MW | 454.26 |
| InChIKey | FKJMFCOMZYPWCO-HPRFPMAVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 47 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 48 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.03 |
| logP | 3.8799 |
| PSA | 119 |
| MR | 107.518 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -251.19133 |
| PM7_Total_Energy_ev | -5473.21707 |
| PM7_Electronic_Energy_ev | -41759.98491 |
| PM7_Dipole_Debye | 3.97644 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.975 |
| PM7_LUMO_Energy_ev | -0.957 |
| PM7_COSMO_Area_square_ang | 438.85 |
| PM7_COSMO_Volue_cubic_ang | 495.43 |
| PM7_Electron_Affinity_ev | 0.957 |
| PM7_Ionization_Energy_ev | 9.975 |
| PM7_Energy_Gap_ev | 9.018 |
| PM7_Global_Hardness_ev | 4.509 |
| PM7_Global_Softness_ev | 0.22177866489243736 |
| PM7_Chemical_Potential_ev | -5.466 |
| PM7_Electronigativity_ev | 5.466 |
| PM7_Back_Donation_Energy_ev | -1.12725 |
| PM7_Electrophilicity_ev | 3.313057884231537 |
| OPENEYE_Name | (3~{S})-3-(benzyloxycarbonylamino)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-pentanoic acid |
| SMILES | c1ccc(cc1)COC(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)CC(=O)O |
| Canonical_SMILES | OC(=O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1 |
| InChI | 1/C20H17Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,28)(H,25,26)/f/h23,25H |
| InChI_3D | 1S/C20H17Cl2NO7/c21-13-7-4-8-14(22)18(13)19(27)29-11-16(24)15(9-17(25)26)23-20(28)30-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,23,28)(H,25,26)/t15-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,19,17,18,10,11,12,20,14,15,9,13,16,29,30,21,23,24,26,22,25,27,28/E:(2,3)(5,6)(7,8)(13,14)(21,22)(25,26)/F:1,2,3,4,5,6,7,8,19,17,18,10,11,12,20,14,15,9,13,16,29,30,21,23,26,24,22,25,27,28/E:(2,3)(5,6)(7,8)(13,14)(21,22)/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;s10;s14;s15;s14s19;s16s20;d13;d14;d15;d16;s15;s13s18;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8032,4.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-7.7973,5.5156,0;-6.9341,4.0104,0;-6.0622,5.5104,0;0,2.0104,0;-6.9312,6.0156,0;-6.0592,4.5053,0;-5.1962,6.0104,0;-2.5981,6.5104,0;-.7321,7.7425,0;-.866,4.5104,0;0,3.0104,0;-3.4641,6.0104,0;-1.2321,6.8764,0;-1.7321,6.0104,0;-.866,5.5104,0;-5.1962,7.0104,0;-2.5981,7.5104,0;.2679,7.7425,0;-1.7321,4.0104,0;-1.2321,8.6085,0;-4.3301,5.5104,0;0,4.0104,0;-6.9297,7.0156,0;-5.1947,4.0027,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2373,4.2675,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.2296,5.7669,0;-6.9371,3.5104,0;-.5,3.0104,0;.5,3.0104,0;-3.7141,6.4434,0;-3.2141,5.5774,0;-.799,6.6264,0;-1.6651,7.1264,0;-1.9821,5.5774,0;-.433,5.7604,0;-.9821,9.0415,0; |
| Duplicates | CHEMBL108574 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108574.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108574.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108574.sdf |