CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193177 (2535650)

Formula C₂₃H₁₆F₃N₃O₃S

MW 471.46

InChIKey LIDMFHVHDPNICD-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 -162.38727

PM7_Total_Energy_ev -6058.94205

PM7_Electronic_Energy_ev -46021.98471

PM7_Dipole_Debye 5.80069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -1.781

PM7_COSMO_Area_square_ang 443.06

PM7_COSMO_Volue_cubic_ang 501

PM7_Electron_Affinity_ev 1.781

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 4.118139494870796

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

SMILES c1ccc2c(c1)c(cc(n2)c3cccc(c3)C(F)(F)F)C(=O)Nc4cccc(c4)S(=O)(=O)N

Canonical_SMILES O=C(c1cc(nc2c1cccc2)c1cccc(c1)C(F)(F)F)Nc1cccc(c1)S(=O)(=O)N

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

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

AuxInfo 1/1/N:1,2,3,4,6,7,9,10,5,8,11,13,12,15,17,19,20,14,16,18,21,22,23,30,31,32,25,26,24,27,28,29,33/E:(24,25,26)(31,32)/F:m/E:m/CRV:33.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;d4;s4;;;;d5;s6d11;d12s14;d7s11;d8s14;s9d13;d10s13;s12s15;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;2.5779,-4.5065,0;.8707,-.4993,0;4.3603,2.4968,0;6.0954,2.49,0;.8707,1.5185,0;2.5879,-3.5065,0;3.4449,-5.0152,0;5.2221,.9908,0;3.4805,-.0073,0;4.3229,-3.5188,0;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;4.3218,-4.5239,0;3.4848,1.0014,0;2.5983,-1.5053,0;6.9615,.9815,0;2.6125,1.5125,0;6.0468,-5.5361,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.6782,-5.8925,0;5.6904,-4.1675,0;7.4648,1.8455,0;6.4581,.1174,0;7.8256,.4781,0;5.1843,-5.03,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;2.1428,-4.7528,0;.8712,-.9993,0;3.9282,2.7485,0;6.5286,2.7396,0;.8707,2.0185,0;2.1566,-3.2535,0;3.4399,-5.5152,0;5.2186,.4908,0;3.9121,-.2597,0;4.757,-3.2706,0;6.0433,-6.0361,0;6.4816,-5.2891,0;3.8959,-1.7625,0;

Duplicates CHEMBL5193177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193177.sdf

Formula	C₂₃H₁₆F₃N₃O₃S
MW	471.46
InChIKey	LIDMFHVHDPNICD-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	-162.38727
PM7_Total_Energy_ev	-6058.94205
PM7_Electronic_Energy_ev	-46021.98471
PM7_Dipole_Debye	5.80069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-1.781
PM7_COSMO_Area_square_ang	443.06
PM7_COSMO_Volue_cubic_ang	501
PM7_Electron_Affinity_ev	1.781
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	4.118139494870796
OPENEYE_Name	~{N}-(3-sulfamoylphenyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3cccc(c3)C(F)(F)F)C(=O)Nc4cccc(c4)S(=O)(=O)N
Canonical_SMILES	O=C(c1cc(nc2c1cccc2)c1cccc(c1)C(F)(F)F)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C23H16F3N3O3S/c24-23(25,26)15-6-3-5-14(11-15)21-13-19(18-9-1-2-10-20(18)29-21)22(30)28-16-7-4-8-17(12-16)33(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)/f/h28H,27H2
InChI_3D	1S/C23H16F3N3O3S/c24-23(25,26)15-6-3-5-14(11-15)21-13-19(18-9-1-2-10-20(18)29-21)22(30)28-16-7-4-8-17(12-16)33(27,31)32/h1-13H,(H,28,30)(H2,27,31,32)
AuxInfo	1/1/N:1,2,3,4,6,7,9,10,5,8,11,13,12,15,17,19,20,14,16,18,21,22,23,30,31,32,25,26,24,27,28,29,33/E:(24,25,26)(31,32)/F:m/E:m/CRV:33.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s2;d4;s4;;;;d5;s6d11;d12s14;d7s11;d8s14;s9d13;d10s13;s12s15;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;2.5779,-4.5065,0;.8707,-.4993,0;4.3603,2.4968,0;6.0954,2.49,0;.8707,1.5185,0;2.5879,-3.5065,0;3.4449,-5.0152,0;5.2221,.9908,0;3.4805,-.0073,0;4.3229,-3.5188,0;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;4.3218,-4.5239,0;3.4848,1.0014,0;2.5983,-1.5053,0;6.9615,.9815,0;2.6125,1.5125,0;6.0468,-5.5361,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.6782,-5.8925,0;5.6904,-4.1675,0;7.4648,1.8455,0;6.4581,.1174,0;7.8256,.4781,0;5.1843,-5.03,0;-.4326,-.2506,0;-.4338,1.2576,0;5.228,3.4959,0;2.1428,-4.7528,0;.8712,-.9993,0;3.9282,2.7485,0;6.5286,2.7396,0;.8707,2.0185,0;2.1566,-3.2535,0;3.4399,-5.5152,0;5.2186,.4908,0;3.9121,-.2597,0;4.757,-3.2706,0;6.0433,-6.0361,0;6.4816,-5.2891,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5193177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193177.sdf