CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196936 (2539785)

Formula C₂₁H₁₅Cl₂N₃O₄S₂

MW 508.39

InChIKey WGRNFNOPGMYWQZ-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 1

XLogP3 0

XLogP 4.8

logP 7.4508

PSA 121.99

MR 125.99

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.48799

PM7_Total_Energy_ev -5407.77503

PM7_Electronic_Energy_ev -48234.59688

PM7_Dipole_Debye 6.86905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 386.42

PM7_COSMO_Volue_cubic_ang 531.38

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 3.921731352760326

OPENEYE_Name ~{N}-[3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cc(cc(c4)Cl)Cl

Canonical_SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

InChI 1/C21H15Cl2N3O4S2/c22-15-10-16(23)12-19(11-15)31(27,28)25-17-6-2-7-18(13-17)26-32(29,30)20-8-1-4-14-5-3-9-24-21(14)20/h1-13,25-26H

InChI_3D 1S/C21H15Cl2N3O4S2/c22-15-10-16(23)12-19(11-15)31(27,28)25-17-6-2-7-18(13-17)26-32(29,30)20-8-1-4-14-5-3-9-24-21(14)20/h1-13,25-26H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,12,10,11,9,14,20,21,17,16,19,18,15,31,32,22,24,23,27,28,25,26,30,29/E:(11,12)(15,16)(22,23)(27,28)(29,30)/CRV:31.6,32.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSClClHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;;s3;s4s5;d14;s6d9;d7s9;d8s15;d10s11;s10d12;d11s12;d13s15;s16;s17;;;;;s18s23d25d26;s19s24d27d28;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;/rC:;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;0,1.0089,0;3.2575,3.8922,0;8.2451,4.0231,0;7.3776,5.5258,0;9.1126,5.5258,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;.8707,1.5185,0;7.3776,4.5206,0;9.1126,4.5206,0;8.2451,6.0335,0;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;.8707,2.5185,0;6.5123,4.0193,0;9.9779,4.0193,0;8.2451,7.0335,0;-.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;-.4338,1.2576,0;3.2568,3.3922,0;8.2451,3.5231,0;6.9439,5.7745,0;9.5464,5.7745,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;

Duplicates CHEMBL5196936

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196936.sdf

Formula	C₂₁H₁₅Cl₂N₃O₄S₂
MW	508.39
InChIKey	WGRNFNOPGMYWQZ-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	1
XLogP3	0
XLogP	4.8
logP	7.4508
PSA	121.99
MR	125.99
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.48799
PM7_Total_Energy_ev	-5407.77503
PM7_Electronic_Energy_ev	-48234.59688
PM7_Dipole_Debye	6.86905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	386.42
PM7_COSMO_Volue_cubic_ang	531.38
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	3.921731352760326
OPENEYE_Name	~{N}-[3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cc(cc(c4)Cl)Cl
Canonical_SMILES	Clc1cc(Cl)cc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C21H15Cl2N3O4S2/c22-15-10-16(23)12-19(11-15)31(27,28)25-17-6-2-7-18(13-17)26-32(29,30)20-8-1-4-14-5-3-9-24-21(14)20/h1-13,25-26H
InChI_3D	1S/C21H15Cl2N3O4S2/c22-15-10-16(23)12-19(11-15)31(27,28)25-17-6-2-7-18(13-17)26-32(29,30)20-8-1-4-14-5-3-9-24-21(14)20/h1-13,25-26H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,12,10,11,9,14,20,21,17,16,19,18,15,31,32,22,24,23,27,28,25,26,30,29/E:(11,12)(15,16)(22,23)(27,28)(29,30)/CRV:31.6,32.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSClClHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;;;s3;s4s5;d14;s6d9;d7s9;d8s15;d10s11;s10d12;d11s12;d13s15;s16;s17;;;;;s18s23d25d26;s19s24d27d28;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;/rC:;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;0,1.0089,0;3.2575,3.8922,0;8.2451,4.0231,0;7.3776,5.5258,0;9.1126,5.5258,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.3862,4.3935,0;4.1302,4.3909,0;.8707,1.5185,0;7.3776,4.5206,0;9.1126,4.5206,0;8.2451,6.0335,0;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;.8707,2.5185,0;6.5123,4.0193,0;9.9779,4.0193,0;8.2451,7.0335,0;-.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;-.4338,1.2576,0;3.2568,3.3922,0;8.2451,3.5231,0;6.9439,5.7745,0;9.5464,5.7745,0;3.9191,1.2491,0;.4377,3.7685,0;5.6477,3.0181,0;
Duplicates	CHEMBL5196936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196936.sdf