CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187528 (2529449)

Formula C₁₅H₁₄N₂O₈S₂

MW 414.4

InChIKey IKIDRTZNPMQIDV-JMSBYGSWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 2.7019

PSA 206.72

MR 94.797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.39139

PM7_Total_Energy_ev -5120.06166

PM7_Electronic_Energy_ev -39871.05264

PM7_Dipole_Debye 6.46089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 329.04

PM7_COSMO_Volue_cubic_ang 441.12

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.403

PM7_Electronigativity_ev 5.403

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.4785997378455673

OPENEYE_Name 5-[[4-(2-carboxyethylcarbamoyl)-2-thienyl]sulfamoyl]-2-hydroxy-benzoic acid

SMILES c1cc(cc(c1O)C(=O)O)S(=O)(=O)Nc2cc(cs2)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1csc(c1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O

InChI 1/C15H14N2O8S2/c18-11-2-1-9(6-10(11)15(22)23)27(24,25)17-12-5-8(7-26-12)14(21)16-4-3-13(19)20/h1-2,5-7,17-18H,3-4H2,(H,16,21)(H,19,20)(H,22,23)/f/h16,19,22H

InChI_3D 1S/C15H14N2O8S2/c18-11-2-1-9(6-10(11)15(22)23)27(24,25)17-12-5-8(7-26-12)14(21)16-4-3-13(19)20/h1-2,5-7,17-18H,3-4H2,(H,16,21)(H,19,20)(H,22,23)

AuxInfo 1/1/N:2,1,14,15,4,3,5,7,9,6,8,10,13,11,12,17,16,23,20,25,18,19,24,21,22,26,27/E:(19,20)(22,23)(24,25)/F:2,1,14,15,4,3,5,7,9,6,8,10,13,11,12,17,16,23,25,20,18,24,19,21,22,26,27/E:(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;;s3;s4d5;s1d6;s2d3;d4;s7;s6;;s13;s14;s10;s11s15;d11;d12;d13;;;s8;s12;s13;s5s10;s9s16d21d22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s23;s24;s25;/rC:-4.448,-.4468,0;-3.7013,.2261,0;-2.5398,-1.0628,0;;1.3133,.9518,0;-3.2866,-1.7357,0;1.0015,0,0;-4.2369,-1.4243,0;-2.7434,-.0784,0;-.3065,.9518,0;1.5883,-.8097,0;-3.0797,-2.714,0;4.3434,-3.1356,0;3.7566,-2.3258,0;3.1698,-1.5161,0;-1.2577,1.2604,0;2.583,-.7064,0;1.1805,-1.7228,0;-3.8235,-3.3824,0;3.9355,-4.0486,0;-2.67,1.3339,0;-1.3311,-.1519,0;-4.9798,-2.0937,0;-2.1289,-3.024,0;5.338,-3.0322,0;.5008,1.5426,0;-2.0006,.591,0;-4.9239,-.2932,0;-3.8069,.7148,0;-2.0647,-1.2185,0;-.2944,-.4041,0;1.789,1.1056,0;3.3517,-2.6193,0;4.1614,-2.0324,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-1.3618,1.7495,0;2.7869,-.2499,0;-4.8756,-2.5827,0;-2.0255,-3.5132,0;5.6314,-3.4371,0;

Duplicates CHEMBL5187528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187528.sdf

Formula	C₁₅H₁₄N₂O₈S₂
MW	414.4
InChIKey	IKIDRTZNPMQIDV-JMSBYGSWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	2.7019
PSA	206.72
MR	94.797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.39139
PM7_Total_Energy_ev	-5120.06166
PM7_Electronic_Energy_ev	-39871.05264
PM7_Dipole_Debye	6.46089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	329.04
PM7_COSMO_Volue_cubic_ang	441.12
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.403
PM7_Electronigativity_ev	5.403
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.4785997378455673
OPENEYE_Name	5-[[4-(2-carboxyethylcarbamoyl)-2-thienyl]sulfamoyl]-2-hydroxy-benzoic acid
SMILES	c1cc(cc(c1O)C(=O)O)S(=O)(=O)Nc2cc(cs2)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1csc(c1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
InChI	1/C15H14N2O8S2/c18-11-2-1-9(6-10(11)15(22)23)27(24,25)17-12-5-8(7-26-12)14(21)16-4-3-13(19)20/h1-2,5-7,17-18H,3-4H2,(H,16,21)(H,19,20)(H,22,23)/f/h16,19,22H
InChI_3D	1S/C15H14N2O8S2/c18-11-2-1-9(6-10(11)15(22)23)27(24,25)17-12-5-8(7-26-12)14(21)16-4-3-13(19)20/h1-2,5-7,17-18H,3-4H2,(H,16,21)(H,19,20)(H,22,23)
AuxInfo	1/1/N:2,1,14,15,4,3,5,7,9,6,8,10,13,11,12,17,16,23,20,25,18,19,24,21,22,26,27/E:(19,20)(22,23)(24,25)/F:2,1,14,15,4,3,5,7,9,6,8,10,13,11,12,17,16,23,25,20,18,24,19,21,22,26,27/E:(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;;s3;s4d5;s1d6;s2d3;d4;s7;s6;;s13;s14;s10;s11s15;d11;d12;d13;;;s8;s12;s13;s5s10;s9s16d21d22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s23;s24;s25;/rC:-4.448,-.4468,0;-3.7013,.2261,0;-2.5398,-1.0628,0;;1.3133,.9518,0;-3.2866,-1.7357,0;1.0015,0,0;-4.2369,-1.4243,0;-2.7434,-.0784,0;-.3065,.9518,0;1.5883,-.8097,0;-3.0797,-2.714,0;4.3434,-3.1356,0;3.7566,-2.3258,0;3.1698,-1.5161,0;-1.2577,1.2604,0;2.583,-.7064,0;1.1805,-1.7228,0;-3.8235,-3.3824,0;3.9355,-4.0486,0;-2.67,1.3339,0;-1.3311,-.1519,0;-4.9798,-2.0937,0;-2.1289,-3.024,0;5.338,-3.0322,0;.5008,1.5426,0;-2.0006,.591,0;-4.9239,-.2932,0;-3.8069,.7148,0;-2.0647,-1.2185,0;-.2944,-.4041,0;1.789,1.1056,0;3.3517,-2.6193,0;4.1614,-2.0324,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-1.3618,1.7495,0;2.7869,-.2499,0;-4.8756,-2.5827,0;-2.0255,-3.5132,0;5.6314,-3.4371,0;
Duplicates	CHEMBL5187528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187528.sdf