CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190711 (2532961)

Formula C₁₉H₁₃Cl₂NO₄S

MW 422.28

InChIKey LGCXIMFLTYSQET-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.754

PSA 103.87

MR 107.441

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.43954

PM7_Total_Energy_ev -4586.67344

PM7_Electronic_Energy_ev -34220.90555

PM7_Dipole_Debye 4.83771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 383.15

PM7_COSMO_Volue_cubic_ang 445.4

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.5170563197508433

OPENEYE_Name 2-[(5-chloro-2-methoxy-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

SMILES c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3OC)Cl)Cl

Canonical_SMILES COc1ccc(cc1C(=O)Nc1scc(c1C(=O)O)c1ccc(cc1)Cl)Cl

InChI 1/C19H13Cl2NO4S/c1-26-15-7-6-12(21)8-13(15)17(23)22-18-16(19(24)25)14(9-27-18)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H13Cl2NO4S/c1-26-15-7-6-12(21)8-13(15)17(23)22-18-16(19(24)25)14(9-27-18)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:19,1,2,4,5,6,3,7,8,9,14,15,11,10,13,12,17,16,18,26,27,20,21,22,23,24,25/E:(2,3)(4,5)(24,25)/F:19,1,2,4,5,6,3,7,8,9,14,15,11,10,13,12,17,16,18,26,27,20,21,23,22,24,25/E:(2,3)(4,5)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOSClClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;d8s9;s7;s10;s3d11;s4d5;s6d7;d12;s11;s12;;s16s17;d17;d18;s18;s13s19;s8s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s23;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;4.5864,3.8344,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;5.3335,3.1619,0;4.1726,1.8724,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;3.6363,3.5226,0;-2.2143,-3.0393,0;5.1304,2.1775,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;3.101,5.1699,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;2.8931,4.1917,0;.5008,1.5426,0;-2.8031,-3.8476,0;5.8735,1.5084,0;-.125,-2.3796,0;-2.2267,-.8484,0;4.6897,4.3237,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;5.8085,3.3178,0;4.0672,1.3837,0;-.7821,1.1061,0;3.59,5.0659,0;2.6119,5.2738,0;3.2049,5.6589,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5190711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190711.sdf

Formula	C₁₉H₁₃Cl₂NO₄S
MW	422.28
InChIKey	LGCXIMFLTYSQET-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.754
PSA	103.87
MR	107.441
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.43954
PM7_Total_Energy_ev	-4586.67344
PM7_Electronic_Energy_ev	-34220.90555
PM7_Dipole_Debye	4.83771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	383.15
PM7_COSMO_Volue_cubic_ang	445.4
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.5170563197508433
OPENEYE_Name	2-[(5-chloro-2-methoxy-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILES	c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3OC)Cl)Cl
Canonical_SMILES	COc1ccc(cc1C(=O)Nc1scc(c1C(=O)O)c1ccc(cc1)Cl)Cl
InChI	1/C19H13Cl2NO4S/c1-26-15-7-6-12(21)8-13(15)17(23)22-18-16(19(24)25)14(9-27-18)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H13Cl2NO4S/c1-26-15-7-6-12(21)8-13(15)17(23)22-18-16(19(24)25)14(9-27-18)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:19,1,2,4,5,6,3,7,8,9,14,15,11,10,13,12,17,16,18,26,27,20,21,22,23,24,25/E:(2,3)(4,5)(24,25)/F:19,1,2,4,5,6,3,7,8,9,14,15,11,10,13,12,17,16,18,26,27,20,21,23,22,24,25/E:(2,3)(4,5)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOSClClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;d8s9;s7;s10;s3d11;s4d5;s6d7;d12;s11;s12;;s16s17;d17;d18;s18;s13s19;s8s16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s23;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;4.5864,3.8344,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;5.3335,3.1619,0;4.1726,1.8724,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;3.6363,3.5226,0;-2.2143,-3.0393,0;5.1304,2.1775,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;3.101,5.1699,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;2.8931,4.1917,0;.5008,1.5426,0;-2.8031,-3.8476,0;5.8735,1.5084,0;-.125,-2.3796,0;-2.2267,-.8484,0;4.6897,4.3237,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;5.8085,3.3178,0;4.0672,1.3837,0;-.7821,1.1061,0;3.59,5.0659,0;2.6119,5.2738,0;3.2049,5.6589,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5190711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190711.sdf