CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198469 (2541394)

Formula C₁₈H₁₇F₃N₄O₂S

MW 410.42

InChIKey LLCVDQHLYHBAHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 5.3023

PSA 84.4

MR 99.3664

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.49971

PM7_Total_Energy_ev -5349.11546

PM7_Electronic_Energy_ev -38168.42408

PM7_Dipole_Debye 8.98796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 392.02

PM7_COSMO_Volue_cubic_ang 441.71

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 2.884876171875

OPENEYE_Name ~{N}-methyl-3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzenesulfonamide

SMILES c1cc(ccc1C(F)(F)F)Nc2ccc(cc2c3cn(cn3)C)S(=O)(=O)NC

Canonical_SMILES CNS(=O)(=O)c1ccc(c(c1)c1ncn(c1)C)Nc1ccc(cc1)C(F)(F)F

InChI 1/C18H17F3N4O2S/c1-22-28(26,27)14-7-8-16(15(9-14)17-10-25(2)11-23-17)24-13-5-3-12(4-6-13)18(19,20)21/h3-11,22,24H,1-2H3

InChI_3D 1S/C18H17F3N4O2S/c1-22-28(26,27)14-7-8-16(15(9-14)17-10-25(2)11-23-17)24-13-5-3-12(4-6-13)18(19,20)21/h3-11,22,24H,1-2H3

AuxInfo 1/0/N:17,16,1,2,3,4,6,5,7,8,9,11,12,14,10,13,15,18,25,26,27,22,19,21,20,23,24,28/E:(3,4)(5,6)(19,20,21)(26,27)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s7;s1d2;s3d4;s5d10;s6d7;d8s10;;;s11;d9s15;s8s9s16;s12s13;s17;;;s18;s18;s18;s14s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;s22;/rC:1.6514,-6.1128,0;3.2364,-5.4069,0;1.2425,-5.1946,0;2.8274,-4.4887,0;-.4635,-3.4857,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;1.6196,0,0;-.2824,-1.7601,0;2.6463,-6.2144,0;1.8284,-4.3779,0;.1219,-2.6748,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8057,1.5907,0;-4.2735,-1.3426,0;3.0532,-7.1278,0;1.3079,-.9519,0;.8072,.5907,0;1.1164,-2.7792,0;-3.8666,-2.2561,0;-2.9765,-3.3551,0;-2.7677,-1.366,0;3.9666,-6.721,0;2.1397,-7.5347,0;3.46,-8.0413,0;-2.8721,-2.3605,0;1.3582,-6.5178,0;3.7335,-5.4599,0;.7451,-5.1438,0;3.1224,-4.085,0;-.2594,-3.9421,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-4.7302,-1.5461,0;-3.8167,-1.1392,0;-4.4769,-.8859,0;1.4102,-2.3747,0;-4.1605,-2.6607,0;

Duplicates CHEMBL5198469

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198469.sdf

Formula	C₁₈H₁₇F₃N₄O₂S
MW	410.42
InChIKey	LLCVDQHLYHBAHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	5.3023
PSA	84.4
MR	99.3664
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.49971
PM7_Total_Energy_ev	-5349.11546
PM7_Electronic_Energy_ev	-38168.42408
PM7_Dipole_Debye	8.98796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	392.02
PM7_COSMO_Volue_cubic_ang	441.71
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	2.884876171875
OPENEYE_Name	~{N}-methyl-3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzenesulfonamide
SMILES	c1cc(ccc1C(F)(F)F)Nc2ccc(cc2c3cn(cn3)C)S(=O)(=O)NC
Canonical_SMILES	CNS(=O)(=O)c1ccc(c(c1)c1ncn(c1)C)Nc1ccc(cc1)C(F)(F)F
InChI	1/C18H17F3N4O2S/c1-22-28(26,27)14-7-8-16(15(9-14)17-10-25(2)11-23-17)24-13-5-3-12(4-6-13)18(19,20)21/h3-11,22,24H,1-2H3
InChI_3D	1S/C18H17F3N4O2S/c1-22-28(26,27)14-7-8-16(15(9-14)17-10-25(2)11-23-17)24-13-5-3-12(4-6-13)18(19,20)21/h3-11,22,24H,1-2H3
AuxInfo	1/0/N:17,16,1,2,3,4,6,5,7,8,9,11,12,14,10,13,15,18,25,26,27,22,19,21,20,23,24,28/E:(3,4)(5,6)(19,20,21)(26,27)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s7;s1d2;s3d4;s5d10;s6d7;d8s10;;;s11;d9s15;s8s9s16;s12s13;s17;;;s18;s18;s18;s14s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s21;s22;/rC:1.6514,-6.1128,0;3.2364,-5.4069,0;1.2425,-5.1946,0;2.8274,-4.4887,0;-.4635,-3.4857,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;1.6196,0,0;-.2824,-1.7601,0;2.6463,-6.2144,0;1.8284,-4.3779,0;.1219,-2.6748,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8057,1.5907,0;-4.2735,-1.3426,0;3.0532,-7.1278,0;1.3079,-.9519,0;.8072,.5907,0;1.1164,-2.7792,0;-3.8666,-2.2561,0;-2.9765,-3.3551,0;-2.7677,-1.366,0;3.9666,-6.721,0;2.1397,-7.5347,0;3.46,-8.0413,0;-2.8721,-2.3605,0;1.3582,-6.5178,0;3.7335,-5.4599,0;.7451,-5.1438,0;3.1224,-4.085,0;-.2594,-3.9421,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-4.7302,-1.5461,0;-3.8167,-1.1392,0;-4.4769,-.8859,0;1.4102,-2.3747,0;-4.1605,-2.6607,0;
Duplicates	CHEMBL5198469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198469.sdf