CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187926 (2529868)

Formula C₁₉H₁₃Cl₂NO₃S

MW 406.28

InChIKey KINAVXDHYKYCLE-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

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 5.69

logP 6.0538

PSA 94.64

MR 105.915

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.46849

PM7_Total_Energy_ev -4291.98332

PM7_Electronic_Energy_ev -31384.71069

PM7_Dipole_Debye 4.6359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 380.93

PM7_COSMO_Volue_cubic_ang 431.11

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.4058157362970447

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

SMILES c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3C)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cc(Cl)ccc1C

InChI 1/C19H13Cl2NO3S/c1-10-2-5-13(21)8-14(10)17(23)22-18-16(19(24)25)15(9-26-18)11-3-6-12(20)7-4-11/h2-9H,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H13Cl2NO3S/c1-10-2-5-13(21)8-14(10)17(23)22-18-16(19(24)25)15(9-26-18)11-3-6-12(20)7-4-11/h2-9H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:19,3,1,2,6,4,5,7,8,13,9,14,15,11,10,12,17,16,18,25,26,20,21,22,23,24/E:(3,4)(6,7)(24,25)/F:19,3,1,2,6,4,5,7,8,13,9,14,15,11,10,12,17,16,18,25,26,20,21,23,22,24/E:(3,4)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;d8s9;s7;s10;s3d11;s4d5;s6d7;d12;s11;s12;s13;s16s17;d17;d18;s18;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;2.8931,4.1917,0;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;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;2.5585,3.8201,0;3.2276,4.5633,0;2.5215,4.5262,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5187926

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187926.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187926.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187926.sdf

Formula	C₁₉H₁₃Cl₂NO₃S
MW	406.28
InChIKey	KINAVXDHYKYCLE-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
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	5.69
logP	6.0538
PSA	94.64
MR	105.915
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.46849
PM7_Total_Energy_ev	-4291.98332
PM7_Electronic_Energy_ev	-31384.71069
PM7_Dipole_Debye	4.6359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	380.93
PM7_COSMO_Volue_cubic_ang	431.11
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.4058157362970447
OPENEYE_Name	2-[(5-chloro-2-methyl-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILES	c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3C)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cc(Cl)ccc1C
InChI	1/C19H13Cl2NO3S/c1-10-2-5-13(21)8-14(10)17(23)22-18-16(19(24)25)15(9-26-18)11-3-6-12(20)7-4-11/h2-9H,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H13Cl2NO3S/c1-10-2-5-13(21)8-14(10)17(23)22-18-16(19(24)25)15(9-26-18)11-3-6-12(20)7-4-11/h2-9H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:19,3,1,2,6,4,5,7,8,13,9,14,15,11,10,12,17,16,18,25,26,20,21,22,23,24/E:(3,4)(6,7)(24,25)/F:19,3,1,2,6,4,5,7,8,13,9,14,15,11,10,12,17,16,18,25,26,20,21,23,22,24/E:(3,4)(6,7)/rA:39nCCCCCCCCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;d8s9;s7;s10;s3d11;s4d5;s6d7;d12;s11;s12;s13;s16s17;d17;d18;s18;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;2.8931,4.1917,0;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;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;2.5585,3.8201,0;3.2276,4.5633,0;2.5215,4.5262,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5187926
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187926.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187926.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187926.sdf