CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191080 (2533357)

Formula C₁₅H₁₄N₂O₈S₂

MW 414.4

InChIKey KSSQWIFCTZWKBI-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 -0.8

logP 2.7019

PSA 206.72

MR 94.797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.92909

PM7_Total_Energy_ev -5120.303

PM7_Electronic_Energy_ev -39372.19196

PM7_Dipole_Debye 5.93437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 341.69

PM7_COSMO_Volue_cubic_ang 435.89

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 3.255777868852459

OPENEYE_Name 5-[[5-(2-carboxyethylcarbamoyl)-3-thienyl]sulfamoyl]-2-hydroxy-benzoic acid

SMILES c1cc(cc(c1O)C(=O)O)S(=O)(=O)Nc2cc(sc2)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1scc(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)17-8-5-12(26-7-8)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)17-8-5-12(26-7-8)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:2,1,14,15,4,3,5,7,9,6,8,10,13,12,11,17,16,23,20,25,19,18,24,21,22,26,27/E:(19,20)(22,23)(24,25)/F:2,1,14,15,4,3,5,7,9,6,8,10,13,12,11,17,16,23,25,20,19,24,18,21,22,26,27/E:(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;;s3;s4d5;s1d6;s2d3;d4;s6;s10;;s13;s14;s7;s12s15;d11;d12;d13;;;s8;s11;s13;s5s10;s9s16d21d22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s23;s24;s25;/rC:5.172,-1.3096,0;4.1722,-1.4135,0;3.9929,.3122,0;;1.3133,.9518,0;4.9928,.4161,0;1.0015,0,0;5.5772,-.3953,0;3.5776,-.6031,0;-.3065,.9518,0;5.4019,1.3286,0;-1.2577,1.2604,0;-4.8541,1.5169,0;-3.9029,1.2082,0;-2.9517,.8996,0;1.5883,-.8097,0;-2.0006,.591,0;6.3967,1.4305,0;-1.466,2.2385,0;-5.0624,2.4949,0;2.6863,-1.701,0;2.4796,.2882,0;6.5719,-.292,0;4.8163,2.1392,0;-5.597,.8474,0;.5008,1.5426,0;2.583,-.7064,0;5.466,-1.714,0;3.9697,-1.8706,0;3.7007,.718,0;-.2944,-.4041,0;1.789,1.1056,0;-3.7486,1.6838,0;-4.0572,.7326,0;-2.7974,1.3752,0;-3.106,.424,0;1.3844,-1.2663,0;-1.8964,.102,0;6.7758,.1645,0;5.0209,2.5954,0;-6.0726,1.0017,0;

Duplicates CHEMBL5191080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191080.sdf

Formula	C₁₅H₁₄N₂O₈S₂
MW	414.4
InChIKey	KSSQWIFCTZWKBI-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	-0.8
logP	2.7019
PSA	206.72
MR	94.797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.92909
PM7_Total_Energy_ev	-5120.303
PM7_Electronic_Energy_ev	-39372.19196
PM7_Dipole_Debye	5.93437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	341.69
PM7_COSMO_Volue_cubic_ang	435.89
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	3.255777868852459
OPENEYE_Name	5-[[5-(2-carboxyethylcarbamoyl)-3-thienyl]sulfamoyl]-2-hydroxy-benzoic acid
SMILES	c1cc(cc(c1O)C(=O)O)S(=O)(=O)Nc2cc(sc2)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1scc(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)17-8-5-12(26-7-8)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)17-8-5-12(26-7-8)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:2,1,14,15,4,3,5,7,9,6,8,10,13,12,11,17,16,23,20,25,19,18,24,21,22,26,27/E:(19,20)(22,23)(24,25)/F:2,1,14,15,4,3,5,7,9,6,8,10,13,12,11,17,16,23,25,20,19,24,18,21,22,26,27/E:(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCNNOOOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;;s3;s4d5;s1d6;s2d3;d4;s6;s10;;s13;s14;s7;s12s15;d11;d12;d13;;;s8;s11;s13;s5s10;s9s16d21d22;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s23;s24;s25;/rC:5.172,-1.3096,0;4.1722,-1.4135,0;3.9929,.3122,0;;1.3133,.9518,0;4.9928,.4161,0;1.0015,0,0;5.5772,-.3953,0;3.5776,-.6031,0;-.3065,.9518,0;5.4019,1.3286,0;-1.2577,1.2604,0;-4.8541,1.5169,0;-3.9029,1.2082,0;-2.9517,.8996,0;1.5883,-.8097,0;-2.0006,.591,0;6.3967,1.4305,0;-1.466,2.2385,0;-5.0624,2.4949,0;2.6863,-1.701,0;2.4796,.2882,0;6.5719,-.292,0;4.8163,2.1392,0;-5.597,.8474,0;.5008,1.5426,0;2.583,-.7064,0;5.466,-1.714,0;3.9697,-1.8706,0;3.7007,.718,0;-.2944,-.4041,0;1.789,1.1056,0;-3.7486,1.6838,0;-4.0572,.7326,0;-2.7974,1.3752,0;-3.106,.424,0;1.3844,-1.2663,0;-1.8964,.102,0;6.7758,.1645,0;5.0209,2.5954,0;-6.0726,1.0017,0;
Duplicates	CHEMBL5191080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191080.sdf