CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187108 (2529001)

Formula C₂₁H₁₆BrN₃O₄S₂

MW 518.4

InChIKey XFEGIKIMMZPOQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

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 4.36

logP 6.9065

PSA 121.99

MR 123.67

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.08393

PM7_Total_Energy_ev -5109.52243

PM7_Electronic_Energy_ev -43460.1665

PM7_Dipole_Debye 13.32451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.837

PM7_COSMO_Area_square_ang 404.72

PM7_COSMO_Volue_cubic_ang 508.95

PM7_Electron_Affinity_ev 1.837

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.5335

PM7_Electronigativity_ev 5.5335

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 4.141704619234411

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

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cccc(c4)Br

Canonical_SMILES Brc1cccc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

InChI 1/C21H16BrN3O4S2/c22-16-7-2-10-19(13-16)30(26,27)24-17-8-3-9-18(14-17)25-31(28,29)20-11-1-5-15-6-4-12-23-21(15)20/h1-14,24-25H

InChI_3D 1S/C21H16BrN3O4S2/c22-16-7-2-10-19(13-16)30(26,27)24-17-8-3-9-18(14-17)25-31(28,29)20-11-1-5-15-6-4-12-23-21(15)20/h1-14,24-25H

AuxInfo 1/0/N:1,3,2,4,5,6,11,7,8,10,9,14,13,12,15,21,17,18,19,20,16,31,22,23,24,25,26,27,28,29,30/E:(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSBrHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;s1;d3;s3;;;s4;s5s6;d15;s7d12;d8s12;s10d13;d9s16;d11s13;d14s16;s17;s18;;;;;s19s23d25d26;s20s24d27d28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;/rC:;4.1302,4.3987,0;-.2004,8.6537,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;0,1.0089,0;.6671,8.1562,0;-.2004,9.6589,0;2.3922,5.3986,0;1.5346,9.6589,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.2627,5.9012,0;2.3862,4.3935,0;1.5346,8.6537,0;.8707,1.5185,0;.6671,10.1666,0;2.6125,1.5125,0;3.2652,7.6512,0;.8707,3.5185,0;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;2.3999,8.1525,0;.8707,2.5185,0;.6671,11.1666,0;-.4326,-.2506,0;4.5636,4.1493,0;-.633,8.4031,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;-.4338,1.2576,0;.6671,7.6562,0;-.6341,9.9077,0;1.9599,5.6499,0;1.9684,9.9077,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;

Duplicates CHEMBL5187108

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187108.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187108.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187108.sdf

Formula	C₂₁H₁₆BrN₃O₄S₂
MW	518.4
InChIKey	XFEGIKIMMZPOQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
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	4.36
logP	6.9065
PSA	121.99
MR	123.67
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.08393
PM7_Total_Energy_ev	-5109.52243
PM7_Electronic_Energy_ev	-43460.1665
PM7_Dipole_Debye	13.32451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.837
PM7_COSMO_Area_square_ang	404.72
PM7_COSMO_Volue_cubic_ang	508.95
PM7_Electron_Affinity_ev	1.837
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.5335
PM7_Electronigativity_ev	5.5335
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	4.141704619234411
OPENEYE_Name	~{N}-[3-[(3-bromophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4cccc(c4)Br
Canonical_SMILES	Brc1cccc(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C21H16BrN3O4S2/c22-16-7-2-10-19(13-16)30(26,27)24-17-8-3-9-18(14-17)25-31(28,29)20-11-1-5-15-6-4-12-23-21(15)20/h1-14,24-25H
InChI_3D	1S/C21H16BrN3O4S2/c22-16-7-2-10-19(13-16)30(26,27)24-17-8-3-9-18(14-17)25-31(28,29)20-11-1-5-15-6-4-12-23-21(15)20/h1-14,24-25H
AuxInfo	1/0/N:1,3,2,4,5,6,11,7,8,10,9,14,13,12,15,21,17,18,19,20,16,31,22,23,24,25,26,27,28,29,30/E:(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSBrHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s2;s1;d3;s3;;;s4;s5s6;d15;s7d12;d8s12;s10d13;d9s16;d11s13;d14s16;s17;s18;;;;;s19s23d25d26;s20s24d27d28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s24;/rC:;4.1302,4.3987,0;-.2004,8.6537,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;0,1.0089,0;.6671,8.1562,0;-.2004,9.6589,0;2.3922,5.3986,0;1.5346,9.6589,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.2627,5.9012,0;2.3862,4.3935,0;1.5346,8.6537,0;.8707,1.5185,0;.6671,10.1666,0;2.6125,1.5125,0;3.2652,7.6512,0;.8707,3.5185,0;2.9012,9.0178,0;1.8987,7.2872,0;-.1293,2.5185,0;1.8707,2.5185,0;2.3999,8.1525,0;.8707,2.5185,0;.6671,11.1666,0;-.4326,-.2506,0;4.5636,4.1493,0;-.633,8.4031,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;-.4338,1.2576,0;.6671,7.6562,0;-.6341,9.9077,0;1.9599,5.6499,0;1.9684,9.9077,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;
Duplicates	CHEMBL5187108
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187108.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187108.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187108.sdf