CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187268 (2529165)

Formula C₁₈H₁₀Cl₃NO₃S

MW 426.7

InChIKey XYIVBURJZMIGMV-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 6.3988

PSA 94.64

MR 105.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.93111

PM7_Total_Energy_ev -4395.27054

PM7_Electronic_Energy_ev -31545.75787

PM7_Dipole_Debye 5.38746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 373.16

PM7_COSMO_Volue_cubic_ang 432.03

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.658673615614058

OPENEYE_Name 4-(4-chlorophenyl)-2-[(2,3-dichlorobenzoyl)amino]thiophene-3-carboxylic acid

SMILES c1cc(c(c(c1)Cl)Cl)C(=O)Nc2c(c(cs2)c3ccc(cc3)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc(c1Cl)Cl

InChI 1/C18H10Cl3NO3S/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)22-16(23)11-2-1-3-13(20)15(11)21/h1-8H,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C18H10Cl3NO3S/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)22-16(23)11-2-1-3-13(20)15(11)21/h1-8H,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,13,11,10,14,12,15,17,16,18,24,25,26,19,20,21,22,23/E:(4,5)(6,7)(24,25)/F:1,4,5,2,3,6,7,8,9,13,11,10,14,12,15,17,16,18,24,25,26,19,20,22,21,23/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCNOOOSClClClHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;d8s9;s4;s10;s6d7;d5;d11s14;d12;s11;s12;s16s17;d17;d18;s18;s8s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/rC:5.1212,2.1768,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;4.1696,1.8692,0;5.3362,3.1535,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;4.5921,3.8293,0;3.633,3.5285,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;4.8072,4.8059,0;2.8928,4.2009,0;5.4913,1.8406,0;-.125,-2.3796,0;-2.2267,-.8484,0;4.0643,1.3804,0;5.8126,3.3052,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5187268

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187268.sdf

Formula	C₁₈H₁₀Cl₃NO₃S
MW	426.7
InChIKey	XYIVBURJZMIGMV-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	6.3988
PSA	94.64
MR	105.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.93111
PM7_Total_Energy_ev	-4395.27054
PM7_Electronic_Energy_ev	-31545.75787
PM7_Dipole_Debye	5.38746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	373.16
PM7_COSMO_Volue_cubic_ang	432.03
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.658673615614058
OPENEYE_Name	4-(4-chlorophenyl)-2-[(2,3-dichlorobenzoyl)amino]thiophene-3-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)Cl)C(=O)Nc2c(c(cs2)c3ccc(cc3)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc(c1Cl)Cl
InChI	1/C18H10Cl3NO3S/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)22-16(23)11-2-1-3-13(20)15(11)21/h1-8H,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C18H10Cl3NO3S/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)22-16(23)11-2-1-3-13(20)15(11)21/h1-8H,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,13,11,10,14,12,15,17,16,18,24,25,26,19,20,21,22,23/E:(4,5)(6,7)(24,25)/F:1,4,5,2,3,6,7,8,9,13,11,10,14,12,15,17,16,18,24,25,26,19,20,22,21,23/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCCNOOOSClClClHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;d8s9;s4;s10;s6d7;d5;d11s14;d12;s11;s12;s16s17;d17;d18;s18;s8s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/rC:5.1212,2.1768,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;4.1696,1.8692,0;5.3362,3.1535,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;4.5921,3.8293,0;3.633,3.5285,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;4.8072,4.8059,0;2.8928,4.2009,0;5.4913,1.8406,0;-.125,-2.3796,0;-2.2267,-.8484,0;4.0643,1.3804,0;5.8126,3.3052,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5187268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187268.sdf