CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193443 (2535941)

Formula C₂₁H₁₆IN₃O₄S₂

MW 565.4

InChIKey ZTSPGMFCOKYPJN-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 4.67

logP 6.7486

PSA 121.99

MR 128.687

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.55324

PM7_Total_Energy_ev -5110.6531

PM7_Electronic_Energy_ev -45494.93165

PM7_Dipole_Debye 7.41847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.762

PM7_COSMO_Area_square_ang 385.72

PM7_COSMO_Volue_cubic_ang 521.8

PM7_Electron_Affinity_ev 1.762

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 4.016515842665938

OPENEYE_Name ~{N}-[3-[(4-iodophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide

SMILES c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4ccc(cc4)I

Canonical_SMILES Ic1ccc(cc1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2

InChI 1/C21H16IN3O4S2/c22-16-9-11-19(12-10-16)30(26,27)24-17-6-2-7-18(14-17)25-31(28,29)20-8-1-4-15-5-3-13-23-21(15)20/h1-14,24-25H

InChI_3D 1S/C21H16IN3O4S2/c22-16-9-11-19(12-10-16)30(26,27)24-17-6-2-7-18(14-17)25-31(28,29)20-8-1-4-15-5-3-13-23-21(15)20/h1-14,24-25H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,14,13,15,21,17,18,19,20,16,31,22,23,24,25,26,27,28,29,30/E:(9,10)(11,12)(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSIHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;d9;s10;;s3;s4s5;d15;s6d13;d7s13;s9d10;d8s16;s11d12;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;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;.6693,8.1525,0;1.539,9.6538,0;-.2005,8.6563,0;.6692,10.1576,0;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;-.205,9.6615,0;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;-1.0703,10.1627,0;-.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;-.4338,1.2576,0;.6693,7.6525,0;1.9727,9.9025,0;-.6331,8.4057,0;.6714,10.6576,0;1.9599,5.6499,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;

Duplicates CHEMBL5193443

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193443.sdf

Formula	C₂₁H₁₆IN₃O₄S₂
MW	565.4
InChIKey	ZTSPGMFCOKYPJN-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	4.67
logP	6.7486
PSA	121.99
MR	128.687
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.55324
PM7_Total_Energy_ev	-5110.6531
PM7_Electronic_Energy_ev	-45494.93165
PM7_Dipole_Debye	7.41847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.762
PM7_COSMO_Area_square_ang	385.72
PM7_COSMO_Volue_cubic_ang	521.8
PM7_Electron_Affinity_ev	1.762
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	4.016515842665938
OPENEYE_Name	~{N}-[3-[(4-iodophenyl)sulfonylamino]phenyl]quinoline-8-sulfonamide
SMILES	c1cc2cccnc2c(c1)S(=O)(=O)Nc3cccc(c3)NS(=O)(=O)c4ccc(cc4)I
Canonical_SMILES	Ic1ccc(cc1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
InChI	1/C21H16IN3O4S2/c22-16-9-11-19(12-10-16)30(26,27)24-17-6-2-7-18(14-17)25-31(28,29)20-8-1-4-15-5-3-13-23-21(15)20/h1-14,24-25H
InChI_3D	1S/C21H16IN3O4S2/c22-16-9-11-19(12-10-16)30(26,27)24-17-6-2-7-18(14-17)25-31(28,29)20-8-1-4-15-5-3-13-23-21(15)20/h1-14,24-25H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,14,13,15,21,17,18,19,20,16,31,22,23,24,25,26,27,28,29,30/E:(9,10)(11,12)(26,27)(28,29)/CRV:30.6,31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSIHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s2;s1;;;d9;s10;;s3;s4s5;d15;s6d13;d7s13;s9d10;d8s16;s11d12;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;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;.6693,8.1525,0;1.539,9.6538,0;-.2005,8.6563,0;.6692,10.1576,0;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;-.205,9.6615,0;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;-1.0703,10.1627,0;-.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;-.4338,1.2576,0;.6693,7.6525,0;1.9727,9.9025,0;-.6331,8.4057,0;.6714,10.6576,0;1.9599,5.6499,0;3.9191,1.2491,0;3.6986,7.9006,0;.4377,3.7685,0;
Duplicates	CHEMBL5193443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193443.sdf