| CHEMBL5197837 (2540737) |
| Formula | C26H13Cl3F6N6O4S |
| MW | 725.84 |
| InChIKey | AWPBGAXRCOVSSA-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 46 |
| Number_Rings | 5 |
| Number_Bonds | 63 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 3 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 7.68 |
| logP | 7.3511 |
| PSA | 164.22 |
| MR | 152.151 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -297.16792 |
| PM7_Total_Energy_ev | -9436.42369 |
| PM7_Electronic_Energy_ev | -88526.80275 |
| PM7_Dipole_Debye | 7.12207 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.685 |
| PM7_LUMO_Energy_ev | -1.896 |
| PM7_COSMO_Area_square_ang | 514.12 |
| PM7_COSMO_Volue_cubic_ang | 701.86 |
| PM7_Electron_Affinity_ev | 1.896 |
| PM7_Ionization_Energy_ev | 9.685 |
| PM7_Energy_Gap_ev | 7.789 |
| PM7_Global_Hardness_ev | 3.8945 |
| PM7_Global_Softness_ev | 0.2567723712928489 |
| PM7_Chemical_Potential_ev | -5.7905 |
| PM7_Electronigativity_ev | 5.7905 |
| PM7_Back_Donation_Energy_ev | -0.973625 |
| PM7_Electrophilicity_ev | 4.304774714340737 |
| OPENEYE_Name | [4-chloro-1-[4,5-dichloro-2-[2-hydroxy-4-(trifluoromethyl)benzoyl]-1~{H}-pyrrol-3-yl]-5-(1-methyltetrazol-5-yl)sulfanyl-pyrrol-2-yl]-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone |
| SMILES | c1cc(cc(c1C(=O)c2cc(c(n2c3c(c([nH]c3C(=O)c4ccc(cc4O)C(F)(F)F)Cl)Cl)Sc5nnnn5C)Cl)O)C(F)(F)F |
| Canonical_SMILES | Clc1[nH]c(c(c1Cl)n1c(cc(c1Sc1nnnn1C)Cl)C(=O)c1ccc(cc1O)C(F)(F)F)C(=O)c1ccc(cc1O)C(F)(F)F |
| InChI | 1/C26H13Cl3F6N6O4S/c1-40-24(37-38-39-40)46-23-13(27)8-14(20(44)11-4-2-9(6-15(11)42)25(30,31)32)41(23)19-17(28)22(29)36-18(19)21(45)12-5-3-10(7-16(12)43)26(33,34)35/h2-8,36,42-43H,1H3 |
| InChI_3D | 1S/C26H13Cl3F6N6O4S/c1-40-24(37-38-39-40)46-23-13(27)8-14(20(44)11-4-2-9(6-15(11)42)25(30,31)32)41(23)19-17(28)22(29)36-18(19)21(45)12-5-3-10(7-16(12)43)26(33,34)35/h2-8,36,42-43H,1H3 |
| AuxInfo | 1/0/N:24,3,4,1,2,5,6,7,10,11,8,9,15,17,13,14,16,18,12,22,23,20,19,21,25,26,44,45,46,37,38,39,40,41,42,30,27,28,29,32,31,35,36,33,34,43/E:(30,31,32)(33,34,35)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFFFSClClClHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s3d5;s4d6;;s5d8;s6d9;s7;s12;d7;d12;d15;d16;;s8s17;s9s18;;s10;s11;d21;s27;d28;s18s20;s12s17s19;s21s24s29;d22;d23;s13;s14;s25;s25;s25;s26;s26;s26;s19s21;s15;s16;s20;s1;s2;s3;s4;s5;s6;s7;s24;s24;s24;s30;s35;s36;/rC:-1.7883,-.3915,0;4.5122,4.4305,0;-2.5311,-1.061,0;5.2555,5.0995,0;-3.6964,.2246,0;4.0985,6.3925,0;;-2.0006,.591,0;3.5571,4.7442,0;-3.4841,-.758,0;5.0535,6.0789,0;.4981,3.2926,0;-2.9557,.904,0;3.3455,5.7268,0;1.0015,0,0;-.3122,3.8811,0;-.3065,.9518,0;1.3054,3.8826,0;1.3133,.9518,0;-.0052,4.8344,0;3.5636,.0867,0;-1.2577,1.2604,0;2.2564,3.5734,0;4.9489,1.2098,0;-4.224,-1.4307,0;5.7997,6.7446,0;3.4547,-.9074,0;4.3688,-1.3164,0;5.0422,-.5749,0;.9994,4.8351,0;.5008,1.5426,0;4.5419,.2963,0;-1.466,2.2385,0;2.4641,2.5952,0;-3.1669,1.8815,0;2.3954,6.0388,0;-4.8967,-.6908,0;-3.5513,-2.1706,0;-4.964,-2.1034,0;5.134,7.4908,0;6.4654,5.9984,0;6.5459,7.4103,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.2628,3.5707,0;-.5943,5.6425,0;-1.3124,-.5451,0;4.6153,3.9413,0;-2.4255,-1.5498,0;5.7305,4.9435,0;-4.1729,.3761,0;3.9975,6.8822,0;-.2944,-.4041,0;4.4922,1.4133,0;5.1524,1.6665,0;5.4056,1.0063,0;1.2938,5.2392,0;-2.7965,2.2173,0;2.293,6.5282,0; |
| Duplicates | CHEMBL5197837 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197837.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197837.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197837.sdf |