CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198605 (2541529)

Formula C₂₁H₁₇N₃O₄S₂

MW 439.5

InChIKey BKQISSOEVNTSPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

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 3.56

logP 6.144

PSA 121.99

MR 115.97

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.0257

PM7_Total_Energy_ev -4900.75344

PM7_Electronic_Energy_ev -43301.85128

PM7_Dipole_Debye 8.47952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.684

PM7_COSMO_Area_square_ang 355.68

PM7_COSMO_Volue_cubic_ang 482.22

PM7_Electron_Affinity_ev 1.684

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -5.36

PM7_Electronigativity_ev 5.36

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.9077257889009793

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

SMILES c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)NS(=O)(=O)c3cccc4c3nccc4

Canonical_SMILES O=S(=O)(c1cccc2c1nccc2)Nc1cccc(c1)NS(=O)(=O)c1ccccc1

InChI 1/C21H17N3O4S2/c25-29(26,19-11-2-1-3-12-19)23-17-9-5-10-18(15-17)24-30(27,28)20-13-4-7-16-8-6-14-22-21(16)20/h1-15,23-24H

InChI_3D 1S/C21H17N3O4S2/c25-29(26,19-11-2-1-3-12-19)23-17-9-5-10-18(15-17)24-30(27,28)20-13-4-7-16-8-6-14-22-21(16)20/h1-15,23-24H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,18,19,20,21,17,22,23,24,25,26,27,28,29,30/E:(2,3)(11,12)(25,26)(27,28)/CRV:29.6,30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d6;d5;s5;s2;d3;s4;;s6;s7s8;d16;s9d14;d10s14;d11s12;d13s17;d15s17;s18;s19;;;;;s20s23d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;/rC:-.205,9.6615,0;.6604,10.1627,0;-.2093,8.6614,0;;4.1302,4.3987,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;1.5302,9.6589,0;.6605,8.1576,0;0,1.0089,0;2.3922,5.3986,0;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;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;-.6376,9.9121,0;.6604,10.6627,0;-.643,8.4127,0;-.4326,-.2506,0;4.5636,4.1493,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;1.9628,9.9095,0;.6583,7.6576,0;-.4338,1.2576,0;1.9599,5.6499,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;

Duplicates CHEMBL5198605

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198605.sdf

Formula	C₂₁H₁₇N₃O₄S₂
MW	439.5
InChIKey	BKQISSOEVNTSPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
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	3.56
logP	6.144
PSA	121.99
MR	115.97
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.0257
PM7_Total_Energy_ev	-4900.75344
PM7_Electronic_Energy_ev	-43301.85128
PM7_Dipole_Debye	8.47952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.684
PM7_COSMO_Area_square_ang	355.68
PM7_COSMO_Volue_cubic_ang	482.22
PM7_Electron_Affinity_ev	1.684
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-5.36
PM7_Electronigativity_ev	5.36
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.9077257889009793
OPENEYE_Name	~{N}-[3-(benzenesulfonamido)phenyl]quinoline-8-sulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)NS(=O)(=O)c3cccc4c3nccc4
Canonical_SMILES	O=S(=O)(c1cccc2c1nccc2)Nc1cccc(c1)NS(=O)(=O)c1ccccc1
InChI	1/C21H17N3O4S2/c25-29(26,19-11-2-1-3-12-19)23-17-9-5-10-18(15-17)24-30(27,28)20-13-4-7-16-8-6-14-22-21(16)20/h1-15,23-24H
InChI_3D	1S/C21H17N3O4S2/c25-29(26,19-11-2-1-3-12-19)23-17-9-5-10-18(15-17)24-30(27,28)20-13-4-7-16-8-6-14-22-21(16)20/h1-15,23-24H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,16,18,19,20,21,17,22,23,24,25,26,27,28,29,30/E:(2,3)(11,12)(25,26)(27,28)/CRV:29.6,30.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d6;d5;s5;s2;d3;s4;;s6;s7s8;d16;s9d14;d10s14;d11s12;d13s17;d15s17;s18;s19;;;;;s20s23d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;/rC:-.205,9.6615,0;.6604,10.1627,0;-.2093,8.6614,0;;4.1302,4.3987,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;4.1273,5.3987,0;3.2597,3.8961,0;1.5302,9.6589,0;.6605,8.1576,0;0,1.0089,0;2.3922,5.3986,0;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;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;-.6376,9.9121,0;.6604,10.6627,0;-.643,8.4127,0;-.4326,-.2506,0;4.5636,4.1493,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;4.5603,5.6487,0;3.2612,3.3961,0;1.9628,9.9095,0;.6583,7.6576,0;-.4338,1.2576,0;1.9599,5.6499,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;
Duplicates	CHEMBL5198605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198605.sdf