| CHEMBL5197845_p7 (2540745) |
| Formula | C21H24BrF6N2O2S |
| MW | 562.4 |
| InChIKey | KLFCUQGCWRTJPZ-YQNXBVPLNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 9 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 6.8 |
| logP | 6.5607 |
| PSA | 71.16 |
| MR | 117.43 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -201.02426 |
| PM7_Total_Energy_ev | -7053.78904 |
| PM7_Electronic_Energy_ev | -57366.54496 |
| PM7_Dipole_Debye | 18.82303 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.322 |
| PM7_LUMO_Energy_ev | -4.038 |
| PM7_COSMO_Area_square_ang | 450.79 |
| PM7_COSMO_Volue_cubic_ang | 568.82 |
| PM7_Electron_Affinity_ev | 4.038 |
| PM7_Ionization_Energy_ev | 12.322 |
| PM7_Energy_Gap_ev | 8.284 |
| PM7_Global_Hardness_ev | 4.142 |
| PM7_Global_Softness_ev | 0.24142926122646063 |
| PM7_Chemical_Potential_ev | -8.18 |
| PM7_Electronigativity_ev | 8.18 |
| PM7_Back_Donation_Energy_ev | -1.0355 |
| PM7_Electrophilicity_ev | 8.077305649444712 |
| OPENEYE_Name | 6-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexyl-[(4-bromophenyl)methyl]ammonium |
| SMILES | c1cc(ccc1C[NH2+]CCCCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Br |
| Canonical_SMILES | Brc1ccc(cc1)C[NH2+]CCCCCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| InChI | 1/C21H23BrF6N2O2S/c22-18-7-5-15(6-8-18)14-29-9-3-1-2-4-10-30-33(31,32)19-12-16(20(23,24)25)11-17(13-19)21(26,27)28/h5-8,11-13,29-30H,1-4,9-10,14H2/p+1/fC21H24BrF6N2O2S/h29H/q+1 |
| InChI_3D | 1S/C21H23BrF6N2O2S/c22-18-7-5-15(6-8-18)14-29-9-3-1-2-4-10-30-33(31,32)19-12-16(20(23,24)25)11-17(13-19)21(26,27)28/h5-8,11-13,29-30H,1-4,9-10,14H2/p+1 |
| AuxInfo | 1/1/N:14,15,16,17,1,2,3,4,18,19,5,6,7,13,8,9,10,12,11,20,21,33,26,27,28,29,30,31,22,23,24,25,32/E:(5,6)(7,8)(12,13)(16,17)(20,21)(23,24,25,26,27,28)(31,32)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;s8;;s14;s14;s15;s16;s17;s9;s10;s13s18;s19;;;s20;s20;s20;s21;s21;s21;s11s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-11.0052,0;1.738,-11.0051,0;2.6055,-9.5026,0;;2.6085,-11.5077,0;3.476,-10.0052,0;1.7321,-10,0;0,2.0104,0;0,-1,0;0,-5,0;0,-6,0;0,-4,0;0,-7,0;0,-3,0;0,-8,0;2.61,-12.5077,0;4.3428,-9.5064,0;0,-2,0;0,-9,0;.366,-10.366,0;1.366,-8.634,0;3.61,-12.5063,0;1.61,-12.5092,0;2.6114,-13.5077,0;3.844,-8.6397,0;4.8415,-10.3732,0;5.2095,-9.0077,0;.866,-9.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-11.2552,0;1.3057,-11.2564,0;2.607,-9.0026,0;.5,-1,0;-.5,-1,0;-.5,-5,0;.5,-5,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-7,0;-.5,-7,0;-.5,-3,0;.5,-3,0;.5,-8,0;-.5,-8,0;.5,-2,0;-.433,-9.25,0;-.5,-2,0; |
| Duplicates | CHEMBL5197845_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197845_p7.sdf |