CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08573 (8187)

Formula C₁₁H₈ClNO₄S₂

MW 317.76

InChIKey YRWKEEDITQJPCZ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 4.0543

PSA 120.09

MR 73.402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.07897

PM7_Total_Energy_ev -3446.38842

PM7_Electronic_Energy_ev -21915.56258

PM7_Dipole_Debye 6.25171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.9

PM7_COSMO_Area_square_ang 270.38

PM7_COSMO_Volue_cubic_ang 317.27

PM7_Electron_Affinity_ev 1.9

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -5.6145

PM7_Electronigativity_ev 5.6145

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 4.243183503836317

OPENEYE_Name 3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid

SMILES c1cc(ccc1NS(=O)(=O)c2ccsc2C(=O)O)Cl

Canonical_SMILES Clc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O

InChI 1/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)/f/h14H

InChI_3D 1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)

AuxInfo 1/1/N:3,4,1,2,5,6,9,7,8,10,11,19,12,13,16,14,15,17,18/E:(1,2)(3,4)(14,15)(16,17)/F:3,4,1,2,5,6,9,7,8,10,11,19,12,16,13,14,15,17,18/E:(1,2)(3,4)(16,17)/CRV:19.6/rA:27nCCCCCCCCCCCNOOOOSSClHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s7;d11;;;s11;s6s10;s8s12d14d15;s9;s1;s2;s3;s4;s5;s6;s12;s16;/rC:2.0506,-4.0253,0;.4664,-3.3177,0;1.6406,-4.9431,0;.0565,-4.2355,0;;-.3065,.9518,0;1.4614,-3.2173,0;1.0015,0,0;.6415,-5.0529,0;1.3133,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.007,.5893,0;2.398,-.2229,0;.7786,-1.3965,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;.2336,-5.966,0;2.5478,-3.973,0;.1736,-2.9125,0;1.9352,-5.3471,0;-.441,-4.2857,0;-.2944,-.4041,0;-.7821,1.1061,0;2.6724,-1.5678,0;2.9498,2.3912,0;

Duplicates DB08573

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08573.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08573.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08573.sdf

Formula	C₁₁H₈ClNO₄S₂
MW	317.76
InChIKey	YRWKEEDITQJPCZ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	4.0543
PSA	120.09
MR	73.402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.07897
PM7_Total_Energy_ev	-3446.38842
PM7_Electronic_Energy_ev	-21915.56258
PM7_Dipole_Debye	6.25171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.9
PM7_COSMO_Area_square_ang	270.38
PM7_COSMO_Volue_cubic_ang	317.27
PM7_Electron_Affinity_ev	1.9
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-5.6145
PM7_Electronigativity_ev	5.6145
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	4.243183503836317
OPENEYE_Name	3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILES	c1cc(ccc1NS(=O)(=O)c2ccsc2C(=O)O)Cl
Canonical_SMILES	Clc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O
InChI	1/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)/f/h14H
InChI_3D	1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
AuxInfo	1/1/N:3,4,1,2,5,6,9,7,8,10,11,19,12,13,16,14,15,17,18/E:(1,2)(3,4)(14,15)(16,17)/F:3,4,1,2,5,6,9,7,8,10,11,19,12,16,13,14,15,17,18/E:(1,2)(3,4)(16,17)/CRV:19.6/rA:27nCCCCCCCCCCCNOOOOSSClHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s10;s7;d11;;;s11;s6s10;s8s12d14d15;s9;s1;s2;s3;s4;s5;s6;s12;s16;/rC:2.0506,-4.0253,0;.4664,-3.3177,0;1.6406,-4.9431,0;.0565,-4.2355,0;;-.3065,.9518,0;1.4614,-3.2173,0;1.0015,0,0;.6415,-5.0529,0;1.3133,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.007,.5893,0;2.398,-.2229,0;.7786,-1.3965,0;2.4741,2.2373,0;.5008,1.5426,0;1.5883,-.8097,0;.2336,-5.966,0;2.5478,-3.973,0;.1736,-2.9125,0;1.9352,-5.3471,0;-.441,-4.2857,0;-.2944,-.4041,0;-.7821,1.1061,0;2.6724,-1.5678,0;2.9498,2.3912,0;
Duplicates	DB08573
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08573.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08573.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08573.sdf