| CHEMBL108091 (8654) |
| Formula | C23H22Cl2N2O8 |
| MW | 525.34 |
| InChIKey | VIQUXTOZCMLIBK-OWVQZIOCNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 3 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 2.68 |
| logP | 3.7755 |
| PSA | 148.1 |
| MR | 124.941 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -314.00826 |
| PM7_Total_Energy_ev | -6391.37452 |
| PM7_Electronic_Energy_ev | -59788.05745 |
| PM7_Dipole_Debye | 3.82811 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.794 |
| PM7_LUMO_Energy_ev | -0.959 |
| PM7_COSMO_Area_square_ang | 421.06 |
| PM7_COSMO_Volue_cubic_ang | 587.22 |
| PM7_Electron_Affinity_ev | 0.959 |
| PM7_Ionization_Energy_ev | 9.794 |
| PM7_Energy_Gap_ev | 8.835 |
| PM7_Global_Hardness_ev | 4.4175 |
| PM7_Global_Softness_ev | 0.22637238256932654 |
| PM7_Chemical_Potential_ev | -5.3765 |
| PM7_Electronigativity_ev | 5.3765 |
| PM7_Back_Donation_Energy_ev | -1.104375 |
| PM7_Electrophilicity_ev | 3.2718451895868705 |
| OPENEYE_Name | (3~{S})-3-[[(2~{R})-2-(benzyloxycarbonylamino)propanoyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxo-pentanoic acid |
| SMILES | c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)CC(=O)O)C |
| Canonical_SMILES | OC(=O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)[C@H](NC(=O)OCc1ccccc1)C |
| InChI | 1/C23H22Cl2N2O8/c1-13(26-23(33)35-11-14-6-3-2-4-7-14)21(31)27-17(10-19(29)30)18(28)12-34-22(32)20-15(24)8-5-9-16(20)25/h2-9,13,17H,10-12H2,1H3,(H,26,33)(H,27,31)(H,29,30)/f/h26-27,29H |
| InChI_3D | 1S/C23H22Cl2N2O8/c1-13(26-23(33)35-11-14-6-3-2-4-7-14)21(31)27-17(10-19(29)30)18(28)12-34-22(32)20-15(24)8-5-9-16(20)25/h2-9,13,17H,10-12H2,1H3,(H,26,33)(H,27,31)(H,29,30)/t13-,17+/m1/s1 |
| AuxInfo | 1/1/N:18,1,2,3,4,5,6,7,8,21,19,20,23,10,11,12,22,14,16,9,15,13,17,34,35,25,24,27,29,31,28,26,30,32,33/E:(3,4)(6,7)(8,9)(15,16)(24,25)(29,30)/F:18,1,2,3,4,5,6,7,8,21,19,20,23,10,11,12,22,14,16,9,15,13,17,34,35,25,24,27,31,29,28,26,30,32,33/E:(3,4)(6,7)(8,9)(15,16)(24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;;s10;s14;s16;s14s21;s15s18;s15s22;s17s23;d13;d14;d15;d16;d17;s16;s13s20;s17s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.5051,10.3316,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0001,9.4685,0;-6.0051,11.2036,0;-4.5,10.3405,0;0,2.0104,0;-5,9.4685,0;-5,11.2125,0;-3.5,10.3405,0;-1,9.4745,0;-.5,6.8764,0;1.232,9.6085,0;-.866,4.5104,0;.5,5.1444,0;0,3.0104,0;-2,9.4745,0;.366,9.1085,0;-.5,8.6085,0;0,6.0104,0;0,7.7425,0;-.866,5.5104,0;-3,11.2066,0;-.5,10.3405,0;-1.5,6.8764,0;2.0981,9.1085,0;-1.7321,4.0104,0;1.232,10.6085,0;-3,9.4745,0;0,4.0104,0;-4.4987,8.6032,0;-4.5026,12.08,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.0051,10.3294,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2488,9.0347,0;-6.2577,11.6351,0;.067,4.8944,0;.933,5.3944,0;.75,4.7114,0;-.5,3.0104,0;.5,3.0104,0;-2,9.9745,0;-2,8.9745,0;.616,8.6755,0;.116,9.5415,0;-.933,8.3585,0;.433,6.2604,0;.5,7.7425,0;-1.299,5.7604,0;1.6651,10.8585,0; |
| Duplicates | CHEMBL108091 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108091.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108091.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108091.sdf |