CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187818 (2529753)

Formula C₂₀H₁₉N₃O₄S

MW 397.45

InChIKey LXLJUVQIMYECNA-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.5404

PSA 128.79

MR 109.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.49137

PM7_Total_Energy_ev -4629.73602

PM7_Electronic_Energy_ev -34418.9225

PM7_Dipole_Debye 4.09315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 414.28

PM7_COSMO_Volue_cubic_ang 447.74

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 3.14438987854251

OPENEYE_Name ethyl 4-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-2-hydroxy-benzoate

SMILES c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)OCC)NC(=O)C

Canonical_SMILES CCOC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(cc1)NC(=O)C

InChI 1/C20H19N3O4S/c1-3-27-19(26)16-9-8-15(10-18(16)25)22-20-23-17(11-28-20)13-4-6-14(7-5-13)21-12(2)24/h4-11,25H,3H2,1-2H3,(H,21,24)(H,22,23)/f/h21-22H

InChI_3D 1S/C20H19N3O4S/c1-3-27-19(26)16-9-8-15(10-18(16)25)22-20-23-17(11-28-20)13-4-6-14(7-5-13)21-12(2)24/h4-11,25H,3H2,1-2H3,(H,21,24)(H,22,23)

AuxInfo 1/1/N:19,18,20,1,2,4,5,6,3,7,8,17,9,11,12,10,14,13,16,15,23,22,21,25,26,24,27,28/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6d7;s7d10;d8s9;;s10;;s17;;s19;s14d15;s12s15;s11s17;d16;d17;s13;s16s20;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s26;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;3.5384,-1.062,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;2.799,-.3887,0;3.9637,.8975,0;-.3065,.9519,0;-.5889,-.8082,0;4.4952,-.7541,0;-1.7727,-2.4331,0;3.0068,.5895,0;4.7127,.2273,0;;1.3131,.9519,0;5.2345,-1.4274,0;-1.956,-4.1554,0;-2.5449,-4.9637,0;6.4996,-3.7511,0;5.7603,-3.0778,0;1.0014,0,0;2.2646,1.2597,0;-2.3616,-3.2414,0;6.1874,-1.1239,0;-.9617,-4.2613,0;5.6647,.5336,0;5.021,-2.4044,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.4324,-1.5507,0;-.5685,-2.99,0;-2.6719,-1.4575,0;2.3231,-.5419,0;4.0676,1.3866,0;-.7821,1.1062,0;-2.1408,-5.2581,0;-2.949,-4.6692,0;-2.8393,-5.3678,0;6.1629,-4.1208,0;6.8363,-3.3815,0;6.8693,-4.0878,0;6.097,-2.7081,0;5.4236,-3.4474,0;2.3692,1.7486,0;-2.8587,-3.1884,0;6.0353,.198,0;

Duplicates CHEMBL5187818

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187818.sdf

Formula	C₂₀H₁₉N₃O₄S
MW	397.45
InChIKey	LXLJUVQIMYECNA-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.5404
PSA	128.79
MR	109.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.49137
PM7_Total_Energy_ev	-4629.73602
PM7_Electronic_Energy_ev	-34418.9225
PM7_Dipole_Debye	4.09315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	414.28
PM7_COSMO_Volue_cubic_ang	447.74
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	3.14438987854251
OPENEYE_Name	ethyl 4-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-2-hydroxy-benzoate
SMILES	c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)OCC)NC(=O)C
Canonical_SMILES	CCOC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(cc1)NC(=O)C
InChI	1/C20H19N3O4S/c1-3-27-19(26)16-9-8-15(10-18(16)25)22-20-23-17(11-28-20)13-4-6-14(7-5-13)21-12(2)24/h4-11,25H,3H2,1-2H3,(H,21,24)(H,22,23)/f/h21-22H
InChI_3D	1S/C20H19N3O4S/c1-3-27-19(26)16-9-8-15(10-18(16)25)22-20-23-17(11-28-20)13-4-6-14(7-5-13)21-12(2)24/h4-11,25H,3H2,1-2H3,(H,21,24)(H,22,23)
AuxInfo	1/1/N:19,18,20,1,2,4,5,6,3,7,8,17,9,11,12,10,14,13,16,15,23,22,21,25,26,24,27,28/E:(4,5)(6,7)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6d7;s7d10;d8s9;;s10;;s17;;s19;s14d15;s12s15;s11s17;d16;d17;s13;s16s20;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s26;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;3.5384,-1.062,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;2.799,-.3887,0;3.9637,.8975,0;-.3065,.9519,0;-.5889,-.8082,0;4.4952,-.7541,0;-1.7727,-2.4331,0;3.0068,.5895,0;4.7127,.2273,0;;1.3131,.9519,0;5.2345,-1.4274,0;-1.956,-4.1554,0;-2.5449,-4.9637,0;6.4996,-3.7511,0;5.7603,-3.0778,0;1.0014,0,0;2.2646,1.2597,0;-2.3616,-3.2414,0;6.1874,-1.1239,0;-.9617,-4.2613,0;5.6647,.5336,0;5.021,-2.4044,0;.5007,1.5426,0;.3166,-1.7734,0;-1.7851,-.2422,0;3.4324,-1.5507,0;-.5685,-2.99,0;-2.6719,-1.4575,0;2.3231,-.5419,0;4.0676,1.3866,0;-.7821,1.1062,0;-2.1408,-5.2581,0;-2.949,-4.6692,0;-2.8393,-5.3678,0;6.1629,-4.1208,0;6.8363,-3.3815,0;6.8693,-4.0878,0;6.097,-2.7081,0;5.4236,-3.4474,0;2.3692,1.7486,0;-2.8587,-3.1884,0;6.0353,.198,0;
Duplicates	CHEMBL5187818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187818.sdf