CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187354 (2529258)

Formula C₂₂H₁₆F₃N₃O₅S₂

MW 523.51

InChIKey HWWBGJAGXJXDDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 7.0426

PSA 131.22

MR 122.653

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.34217

PM7_Total_Energy_ev -6702.82963

PM7_Electronic_Energy_ev -58551.00522

PM7_Dipole_Debye 4.86466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.804

PM7_COSMO_Area_square_ang 395.34

PM7_COSMO_Volue_cubic_ang 543.7

PM7_Electron_Affinity_ev 1.804

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -5.448

PM7_Electronigativity_ev 5.448

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 4.072544456641054

OPENEYE_Name ~{N}-[3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1ccc(c(c1)OC(F)(F)F)S(=O)(=O)Nc2cccc(c2)NS(=O)(=O)c3cccc4c3nccc4

Canonical_SMILES FC(Oc1ccccc1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)(F)F

InChI 1/C22H16F3N3O5S2/c23-22(24,25)33-18-10-1-2-11-19(18)34(29,30)27-16-8-4-9-17(14-16)28-35(31,32)20-12-3-6-15-7-5-13-26-21(15)20/h1-14,27-28H

InChI_3D 1S/C22H16F3N3O5S2/c23-22(24,25)33-18-10-1-2-11-19(18)34(29,30)27-16-8-4-9-17(14-16)28-35(31,32)20-12-3-6-15-7-5-13-26-21(15)20/h1-14,27-28H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,14,13,15,18,17,19,21,20,16,22,31,32,33,23,25,24,28,29,26,27,30,35,34/E:(23,24,25)(29,30)(31,32)/CRV:34.6,35.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d5;d4;s4;s1;s2;s3;;s5;s6s7;d15;s8d13;d9s13;d10;d12s16;d11s19;;d14s16;s17;s18;;;;;s19s22;s22;s22;s22;s20s24d26d27;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;/rC:9.1172,5.5283,0;9.1216,4.5283,0;;3.2516,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;8.2519,6.0296,0;8.2518,4.0244,0;0,1.0089,0;3.2575,3.8922,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;7.3821,5.5257,0;.8707,1.5185,0;7.3776,4.5206,0;5.8694,7.403,0;2.6125,1.5125,0;.8707,3.5185,0;5.647,3.5181,0;-.1293,2.5185,0;1.8707,2.5185,0;7.0136,3.154,0;6.0111,4.8846,0;5.8679,6.403,0;6.8694,7.4015,0;4.8694,7.4045,0;5.8709,8.403,0;.8707,2.5185,0;6.5123,4.0193,0;9.5499,5.7789,0;9.5553,4.2795,0;-.4326,-.2506,0;3.2501,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;8.2519,6.5296,0;8.254,3.5244,0;-.4338,1.2576,0;3.2568,3.3922,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;

Duplicates CHEMBL5187354

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187354.sdf

Formula	C₂₂H₁₆F₃N₃O₅S₂
MW	523.51
InChIKey	HWWBGJAGXJXDDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	7.0426
PSA	131.22
MR	122.653
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.34217
PM7_Total_Energy_ev	-6702.82963
PM7_Electronic_Energy_ev	-58551.00522
PM7_Dipole_Debye	4.86466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.804
PM7_COSMO_Area_square_ang	395.34
PM7_COSMO_Volue_cubic_ang	543.7
PM7_Electron_Affinity_ev	1.804
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-5.448
PM7_Electronigativity_ev	5.448
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	4.072544456641054
OPENEYE_Name	~{N}-[3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1ccc(c(c1)OC(F)(F)F)S(=O)(=O)Nc2cccc(c2)NS(=O)(=O)c3cccc4c3nccc4
Canonical_SMILES	FC(Oc1ccccc1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)(F)F
InChI	1/C22H16F3N3O5S2/c23-22(24,25)33-18-10-1-2-11-19(18)34(29,30)27-16-8-4-9-17(14-16)28-35(31,32)20-12-3-6-15-7-5-13-26-21(15)20/h1-14,27-28H
InChI_3D	1S/C22H16F3N3O5S2/c23-22(24,25)33-18-10-1-2-11-19(18)34(29,30)27-16-8-4-9-17(14-16)28-35(31,32)20-12-3-6-15-7-5-13-26-21(15)20/h1-14,27-28H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,14,13,15,18,17,19,21,20,16,22,31,32,33,23,25,24,28,29,26,27,30,35,34/E:(23,24,25)(29,30)(31,32)/CRV:34.6,35.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d5;d4;s4;s1;s2;s3;;s5;s6s7;d15;s8d13;d9s13;d10;d12s16;d11s19;;d14s16;s17;s18;;;;;s19s22;s22;s22;s22;s20s24d26d27;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;/rC:9.1172,5.5283,0;9.1216,4.5283,0;;3.2516,5.8973,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;8.2519,6.0296,0;8.2518,4.0244,0;0,1.0089,0;3.2575,3.8922,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;7.3821,5.5257,0;.8707,1.5185,0;7.3776,4.5206,0;5.8694,7.403,0;2.6125,1.5125,0;.8707,3.5185,0;5.647,3.5181,0;-.1293,2.5185,0;1.8707,2.5185,0;7.0136,3.154,0;6.0111,4.8846,0;5.8679,6.403,0;6.8694,7.4015,0;4.8694,7.4045,0;5.8709,8.403,0;.8707,2.5185,0;6.5123,4.0193,0;9.5499,5.7789,0;9.5553,4.2795,0;-.4326,-.2506,0;3.2501,6.3973,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;8.2519,6.5296,0;8.254,3.5244,0;-.4338,1.2576,0;3.2568,3.3922,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;
Duplicates	CHEMBL5187354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187354.sdf