CHEMBL5199591 (2542574) |
Formula | C22H20F3N3O3S |
MW | 463.48 |
InChIKey | XVXYZBQJZHDIDL-LELJVTLKNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 32 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.12 |
logP | 5.9927 |
PSA | 96.54 |
MR | 113.768 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -206.34325 |
PM7_Total_Energy_ev | -5990.93229 |
PM7_Electronic_Energy_ev | -46525.29021 |
PM7_Dipole_Debye | 11.0566 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.469 |
PM7_LUMO_Energy_ev | -1.074 |
PM7_COSMO_Area_square_ang | 430.99 |
PM7_COSMO_Volue_cubic_ang | 517.28 |
PM7_Electron_Affinity_ev | 1.074 |
PM7_Ionization_Energy_ev | 9.469 |
PM7_Energy_Gap_ev | 8.395 |
PM7_Global_Hardness_ev | 4.1975 |
PM7_Global_Softness_ev | 0.23823704586063132 |
PM7_Chemical_Potential_ev | -5.2715 |
PM7_Electronigativity_ev | 5.2715 |
PM7_Back_Donation_Energy_ev | -1.049375 |
PM7_Electrophilicity_ev | 3.310150357355569 |
OPENEYE_Name | 4-methyl-3-(p-tolylsulfonylamino)-~{N}-[[6-(trifluoromethyl)-3-pyridyl]methyl]benzamide |
SMILES | c1cc(c(cc1C(=O)NCc2ccc(nc2)C(F)(F)F)NS(=O)(=O)c3ccc(cc3)C)C |
Canonical_SMILES | Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1ccc(nc1)C(F)(F)F |
InChI | 1/C22H20F3N3O3S/c1-14-3-8-18(9-4-14)32(30,31)28-19-11-17(7-5-15(19)2)21(29)27-13-16-6-10-20(26-12-16)22(23,24)25/h3-12,28H,13H2,1-2H3,(H,27,29)/f/h27H |
InChI_3D | 1S/C22H20F3N3O3S/c1-14-3-8-18(9-4-14)32(30,31)28-19-11-17(7-5-15(19)2)21(29)27-13-16-6-10-20(26-12-16)22(23,24)25/h3-12,28H,13H2,1-2H3,(H,27,29) |
AuxInfo | 1/1/N:19,20,3,4,2,5,1,6,7,8,9,10,21,12,14,13,11,16,15,17,18,22,29,30,31,23,25,24,26,27,28,32/E:(3,4)(8,9)(23,24,25)(30,31)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s3d4;s5d10;s2;s9d14;s6d7;s8;s11;s12;s14;s13;s17;s10d17;s15;s18s21;d18;;;s22;s22;s22;s16s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:2.6017,1.4963,0;2.5988,2.4963,0;8.6848,1.9963,0;7.8173,.4937,0;;7.8143,2.4989,0;6.9468,.9963,0;-.8675,.4975,0;4.3368,1.4963,0;.8675,1.5027,0;3.4663,.9937,0;8.6819,.9963,0;.8675,.4975,0;3.4693,2.9989,0;4.3428,2.5015,0;6.9408,2.0015,0;-.8675,1.5027,0;3.4648,-.0063,0;9.5479,.4963,0;3.4664,3.9989,0;1.7328,-.0038,0;-1.735,2.0001,0;0,2.0104,0;5.2088,3.0015,0;2.5981,-.505,0;4.3301,-.5075,0;6.5748,3.3675,0;5.5748,1.6354,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;6.0748,2.5015,0;2.1687,1.2463,0;2.1654,2.7457,0;9.1182,2.2457,0;7.818,-.0063,0;0,-.5,0;7.8157,2.9989,0;6.5145,.7451,0;-1.3001,.2469,0;4.7691,1.2451,0;1.3012,1.7514,0;9.2979,.0632,0;9.7979,.9293,0;9.9809,.2463,0;3.9664,4.0004,0;2.9664,3.9974,0;3.4649,4.4989,0;1.9834,.4289,0;1.4822,-.4364,0;5.2088,3.5015,0;2.5974,-1.005,0; |
Duplicates | CHEMBL5199591 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199591.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199591.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199591.sdf |