| CHEMBL112293 (13461) |
| Formula | C24H21BrClNO3 |
| MW | 486.79 |
| InChIKey | USAPHJIFUDXNQZ-PKRZOPRNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 4 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.61 |
| logP | 5.7492 |
| PSA | 57.61 |
| MR | 122.375 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -71.3154 |
| PM7_Total_Energy_ev | -4792.70588 |
| PM7_Electronic_Energy_ev | -42186.38284 |
| PM7_Dipole_Debye | 2.84124 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.578 |
| PM7_LUMO_Energy_ev | -0.721 |
| PM7_COSMO_Area_square_ang | 411.4 |
| PM7_COSMO_Volue_cubic_ang | 525.72 |
| PM7_Electron_Affinity_ev | 0.721 |
| PM7_Ionization_Energy_ev | 9.578 |
| PM7_Energy_Gap_ev | 8.857 |
| PM7_Global_Hardness_ev | 4.4285 |
| PM7_Global_Softness_ev | 0.2258100937111889 |
| PM7_Chemical_Potential_ev | -5.1495 |
| PM7_Electronigativity_ev | 5.1495 |
| PM7_Back_Donation_Energy_ev | -1.107125 |
| PM7_Electrophilicity_ev | 2.993942672462459 |
| OPENEYE_Name | (2~{S})-2-[(3-bromophenyl)methyl-(4-chloro-2-methyl-benzoyl)amino]-3-phenyl-propanoic acid |
| SMILES | c1ccc(cc1)CC(C(=O)O)N(C(=O)c2ccc(cc2C)Cl)Cc3cccc(c3)Br |
| Canonical_SMILES | Brc1cccc(c1)CN(C(=O)c1ccc(cc1C)Cl)[C@H](C(=O)O)Cc1ccccc1 |
| InChI | 1/C24H21BrClNO3/c1-16-12-20(26)10-11-21(16)23(28)27(15-18-8-5-9-19(25)13-18)22(24(29)30)14-17-6-3-2-4-7-17/h2-13,22H,14-15H2,1H3,(H,29,30)/f/h29H |
| InChI_3D | 1S/C24H21BrClNO3/c1-16-12-20(26)10-11-21(16)23(28)27(15-18-8-5-9-19(25)13-18)22(24(29)30)14-17-6-3-2-4-7-17/h2-13,22H,14-15H2,1H3,(H,29,30)/t22-/m0/s1 |
| AuxInfo | 1/1/N:21,1,2,3,4,6,7,8,10,9,5,11,12,22,23,16,14,15,18,17,13,24,19,20,30,29,25,26,27,28/E:(3,4)(6,7)(29,30)/F:21,1,2,3,4,6,7,8,10,9,5,11,12,22,23,16,14,15,18,17,13,24,19,20,30,29,25,26,28,27/E:(3,4)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOClBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s8d12;s11d13;s9d11;d10s12;s13;;s16;s14;s15;s20s22;s19s23s24;d19;d20;s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.2469,6.8892,0;-1.0015,6.7579,0;-.8675,1.5027,0;.8675,1.5027,0;-3.383,6.3854,0;-1.0015,7.7631,0;-5.1181,6.3879,0;.7335,7.7631,0;-4.2528,4.8841,0;-.134,6.2604,0;0,2.0104,0;-3.3816,5.3854,0;.7335,6.7579,0;-.134,8.2708,0;-5.1255,5.3828,0;-.134,4.5104,0;-2,3.0104,0;1.5988,6.2566,0;0,3.0104,0;-1.866,4.5104,0;-1,3.0104,0;-1,4.0104,0;.7321,4.0104,0;-2.5,3.8764,0;-2.5,2.1444,0;-.134,9.2708,0;-5.9923,4.884,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2454,7.3892,0;-1.4341,6.5073,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9496,6.6348,0;-1.4352,8.0118,0;-5.5501,6.6398,0;1.1673,8.0118,0;-4.2521,4.3841,0;1.8495,6.6893,0;1.3482,5.824,0;2.0315,6.006,0;0,3.5104,0;.5,3.0104,0;-2.116,4.0774,0;-1.616,4.9434,0;-1,2.5104,0;-3,2.1444,0; |
| Duplicates | CHEMBL112293 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112293.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112293.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112293.sdf |