CompChem-Database: compound details

CompChem-Database: details for selected entry

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

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