| CHEMBL110127 (10921) |
| Formula | C21H19Cl2NO7 |
| MW | 468.29 |
| InChIKey | MSDDKDYPXDQVSU-PWIKPTQSNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 14 |
| 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 | 3.11 |
| logP | 4.27 |
| PSA | 119 |
| MR | 112.325 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -263.19629 |
| PM7_Total_Energy_ev | -5623.32389 |
| PM7_Electronic_Energy_ev | -46061.427 |
| PM7_Dipole_Debye | 0.74209 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.715 |
| PM7_LUMO_Energy_ev | -1.025 |
| PM7_COSMO_Area_square_ang | 426.68 |
| PM7_COSMO_Volue_cubic_ang | 523.6 |
| PM7_Electron_Affinity_ev | 1.025 |
| PM7_Ionization_Energy_ev | 9.715 |
| PM7_Energy_Gap_ev | 8.69 |
| PM7_Global_Hardness_ev | 4.345 |
| PM7_Global_Softness_ev | 0.23014959723820483 |
| PM7_Chemical_Potential_ev | -5.37 |
| PM7_Electronigativity_ev | 5.37 |
| PM7_Back_Donation_Energy_ev | -1.08625 |
| PM7_Electrophilicity_ev | 3.3184004602991943 |
| OPENEYE_Name | (3~{R})-3-(benzyloxycarbonylamino)-6-(2,6-dichlorobenzoyl)oxy-5-oxo-hexanoic acid |
| SMILES | c1ccc(cc1)COC(=O)NC(CC(=O)COC(=O)c2c(cccc2Cl)Cl)CC(=O)O |
| Canonical_SMILES | O=C(C[C@@H](NC(=O)OCc1ccccc1)CC(=O)O)COC(=O)c1c(Cl)cccc1Cl |
| InChI | 1/C21H19Cl2NO7/c22-16-7-4-8-17(23)19(16)20(28)30-12-15(25)9-14(10-18(26)27)24-21(29)31-11-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,24,29)(H,26,27)/f/h24,26H |
| InChI_3D | 1S/C21H19Cl2NO7/c22-16-7-4-8-17(23)19(16)20(28)30-12-15(25)9-14(10-18(26)27)24-21(29)31-11-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,24,29)(H,26,27)/t14-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,18,20,17,19,10,21,14,11,12,15,9,13,16,30,31,22,24,25,27,23,26,28,29/E:(2,3)(5,6)(7,8)(16,17)(22,23)(26,27)/F:1,2,3,4,5,6,7,8,18,20,17,19,10,21,14,11,12,15,9,13,16,30,31,22,24,27,25,23,26,28,29/E:(2,3)(5,6)(7,8)(16,17)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;s10;s14;s14;s15;s18s20;s16s21;d13;d14;d15;d16;s15;s13s19;s16s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.7942,3.5001,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9252,3.0051,0;-7.7972,4.5053,0;-6.0622,4.5104,0;0,2.0104,0;-6.0592,3.5052,0;-6.9312,5.0155,0;-5.1962,5.0104,0;-3.4641,7.0104,0;-.7321,7.7425,0;-.866,4.5104,0;0,3.0104,0;-2.5981,6.5104,0;-4.3301,6.5104,0;-1.2321,6.8764,0;-1.7321,6.0104,0;-.866,5.5104,0;-4.3301,4.5104,0;-3.4641,8.0104,0;.2679,7.7425,0;-1.7321,4.0104,0;-1.2321,8.6085,0;-5.1962,6.0104,0;0,4.0104,0;-5.1924,3.0065,0;-6.9341,6.0155,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2261,3.2482,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.9238,2.5051,0;-8.2317,4.7527,0;-.5,3.0104,0;.5,3.0104,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-4.0801,6.0774,0;-4.5801,6.9434,0;-.799,6.6264,0;-1.6651,7.1264,0;-1.9821,5.5774,0;-.433,5.7604,0;-.9821,9.0415,0; |
| Duplicates | CHEMBL110127 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110127.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110127.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110127.sdf |