CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196778 (2539606)

Formula C₂₃H₁₆F₃N₃O₃S

MW 471.46

InChIKey QJCYFRROASYTNC-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 6.6744

PSA 110.53

MR 117.39

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.97271

PM7_Total_Energy_ev -6059.019

PM7_Electronic_Energy_ev -45502.65874

PM7_Dipole_Debye 6.53432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -1.834

PM7_COSMO_Area_square_ang 443.44

PM7_COSMO_Volue_cubic_ang 501.04

PM7_Electron_Affinity_ev 1.834

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 4.206089288017542

OPENEYE_Name ~{N}-(4-sulfamoylphenyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)C(F)(F)F)C(=O)Nc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=C(c1cc(nc2c1cccc2)c1cccc(c1)C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C23H16F3N3O3S/c24-23(25,26)15-5-3-4-14(12-15)21-13-19(18-6-1-2-7-20(18)29-21)22(30)28-16-8-10-17(11-9-16)33(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)/f/h28H,27H2

InChI_3D 1S/C23H16F3N3O3S/c24-23(25,26)15-5-3-4-14(12-15)21-13-19(18-6-1-2-7-20(18)29-21)22(30)28-16-8-10-17(11-9-16)33(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10,11,12,13,15,17,19,20,14,16,18,21,22,23,30,31,32,25,26,24,27,28,29,33/E:(8,9)(10,11)(24,25,26)(31,32)/F:m/E:m/CRV:33.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;;;d4;s5d12;d13s14;d6s12;d7s14;s8d9;s10d11;s13s15;s16;s17;s18d21;;s19s22;d22;;;s23;s23;s23;s20s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;6.0954,2.49,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;2.5801,-4.5079,0;4.3151,-4.5176,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;6.0974,1.4848,0;1.7414,1.0089,0;3.456,-3.0101,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;6.9615,.9815,0;2.6125,1.5125,0;3.4336,-7.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4392,-6.0149,0;4.4392,-6.026,0;7.4648,1.8455,0;6.4581,.1174,0;7.8256,.4781,0;3.4392,-6.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.5286,2.7396,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;2.145,-4.7542,0;4.7474,-4.7687,0;5.2186,.4908,0;3.9121,-.2597,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0;

Duplicates CHEMBL5196778

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196778.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196778.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196778.sdf

Formula	C₂₃H₁₆F₃N₃O₃S
MW	471.46
InChIKey	QJCYFRROASYTNC-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	6.6744
PSA	110.53
MR	117.39
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.97271
PM7_Total_Energy_ev	-6059.019
PM7_Electronic_Energy_ev	-45502.65874
PM7_Dipole_Debye	6.53432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-1.834
PM7_COSMO_Area_square_ang	443.44
PM7_COSMO_Volue_cubic_ang	501.04
PM7_Electron_Affinity_ev	1.834
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	4.206089288017542
OPENEYE_Name	~{N}-(4-sulfamoylphenyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)C(F)(F)F)C(=O)Nc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=C(c1cc(nc2c1cccc2)c1cccc(c1)C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C23H16F3N3O3S/c24-23(25,26)15-5-3-4-14(12-15)21-13-19(18-6-1-2-7-20(18)29-21)22(30)28-16-8-10-17(11-9-16)33(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)/f/h28H,27H2
InChI_3D	1S/C23H16F3N3O3S/c24-23(25,26)15-5-3-4-14(12-15)21-13-19(18-6-1-2-7-20(18)29-21)22(30)28-16-8-10-17(11-9-16)33(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10,11,12,13,15,17,19,20,14,16,18,21,22,23,30,31,32,25,26,24,27,28,29,33/E:(8,9)(10,11)(24,25,26)(31,32)/F:m/E:m/CRV:33.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;;;d4;s5d12;d13s14;d6s12;d7s14;s8d9;s10d11;s13s15;s16;s17;s18d21;;s19s22;d22;;;s23;s23;s23;s20s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;/rC:;0,1.0089,0;5.2268,2.9959,0;.8707,-.4993,0;4.3603,2.4968,0;6.0954,2.49,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;2.5801,-4.5079,0;4.3151,-4.5176,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;6.0974,1.4848,0;1.7414,1.0089,0;3.456,-3.0101,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;6.9615,.9815,0;2.6125,1.5125,0;3.4336,-7.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4392,-6.0149,0;4.4392,-6.026,0;7.4648,1.8455,0;6.4581,.1174,0;7.8256,.4781,0;3.4392,-6.0204,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;.8712,-.9993,0;3.9282,2.7485,0;6.5286,2.7396,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;2.145,-4.7542,0;4.7474,-4.7687,0;5.2186,.4908,0;3.9121,-.2597,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5196778
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196778.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196778.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196778.sdf