CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187185 (2529080)

Formula C₂₁H₁₅F₂N₃O₄S₂

MW 475.49

InChIKey HZXIGGIWWBXFKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 6.4222

PSA 121.99

MR 115.886

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.55111

PM7_Total_Energy_ev -5804.8125

PM7_Electronic_Energy_ev -47399.62747

PM7_Dipole_Debye 13.10363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 392.73

PM7_COSMO_Volue_cubic_ang 494.67

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 4.049972729751841

OPENEYE_Name ~{N}-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4c(cccc4F)F

Canonical_SMILES Fc1cccc(c1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)F

InChI 1/C21H15F2N3O4S2/c22-17-9-3-10-18(23)21(17)32(29,30)26-16-8-2-7-15(13-16)25-31(27,28)19-11-1-5-14-6-4-12-24-20(14)19/h1-13,25-26H

InChI_3D 1S/C21H15F2N3O4S2/c22-17-9-3-10-18(23)21(17)32(29,30)26-16-8-2-7-15(13-16)25-31(27,28)19-11-1-5-14-6-4-12-24-20(14)19/h1-13,25-26H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,16,17,18,19,20,15,21,29,30,22,23,24,25,26,27,28,31,32/E:(9,10)(17,18)(22,23)(27,28)(29,30)/CRV:31.6,32.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSSHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;d3;s3;s1;;s4;s5s6;d14;s7d12;d8s12;s9;d10;d11s15;d18s19;d13s15;s16;s17;;;;;s18;s19;s20s23d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;/rC:;3.2516,5.8973,0;9.1172,5.5283,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;9.1216,4.5283,0;8.2519,6.0296,0;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;8.2518,4.0244,0;7.3821,5.5257,0;.8707,1.5185,0;7.3776,4.5206,0;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;8.2562,3.0244,0;6.5168,6.027,0;.8707,2.5185,0;6.5123,4.0193,0;-.4326,-.2506,0;3.2501,6.3973,0;9.5499,5.7789,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;9.5553,4.2795,0;8.2519,6.5296,0;-.4338,1.2576,0;3.2568,3.3922,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;

Duplicates CHEMBL5187185

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187185.sdf

Formula	C₂₁H₁₅F₂N₃O₄S₂
MW	475.49
InChIKey	HZXIGGIWWBXFKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	6.4222
PSA	121.99
MR	115.886
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.55111
PM7_Total_Energy_ev	-5804.8125
PM7_Electronic_Energy_ev	-47399.62747
PM7_Dipole_Debye	13.10363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	392.73
PM7_COSMO_Volue_cubic_ang	494.67
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	4.049972729751841
OPENEYE_Name	~{N}-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4c(cccc4F)F
Canonical_SMILES	Fc1cccc(c1S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2)F
InChI	1/C21H15F2N3O4S2/c22-17-9-3-10-18(23)21(17)32(29,30)26-16-8-2-7-15(13-16)25-31(27,28)19-11-1-5-14-6-4-12-24-20(14)19/h1-13,25-26H
InChI_3D	1S/C21H15F2N3O4S2/c22-17-9-3-10-18(23)21(17)32(29,30)26-16-8-2-7-15(13-16)25-31(27,28)19-11-1-5-14-6-4-12-24-20(14)19/h1-13,25-26H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,16,17,18,19,20,15,21,29,30,22,23,24,25,26,27,28,31,32/E:(9,10)(17,18)(22,23)(27,28)(29,30)/CRV:31.6,32.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSSHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;d3;s3;s1;;s4;s5s6;d14;s7d12;d8s12;s9;d10;d11s15;d18s19;d13s15;s16;s17;;;;;s18;s19;s20s23d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;/rC:;3.2516,5.8973,0;9.1172,5.5283,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;2.3877,5.3935,0;4.1228,5.396,0;9.1216,4.5283,0;8.2519,6.0296,0;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;8.2518,4.0244,0;7.3821,5.5257,0;.8707,1.5185,0;7.3776,4.5206,0;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;8.2562,3.0244,0;6.5168,6.027,0;.8707,2.5185,0;6.5123,4.0193,0;-.4326,-.2506,0;3.2501,6.3973,0;9.5499,5.7789,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;1.9543,5.6429,0;4.5547,5.6479,0;9.5553,4.2795,0;8.2519,6.5296,0;-.4338,1.2576,0;3.2568,3.3922,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;
Duplicates	CHEMBL5187185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187185.sdf