CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198697 (2541620)

Formula C₁₇H₁₆N₂O₃S

MW 328.39

InChIKey PICZBMLJEQUXDZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.7733

PSA 100.44

MR 91.7572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.64886

PM7_Total_Energy_ev -3737.92298

PM7_Electronic_Energy_ev -26271.61023

PM7_Dipole_Debye 6.22942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 344.12

PM7_COSMO_Volue_cubic_ang 377.52

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.5337363145720895

OPENEYE_Name ~{N}-(4-isobutylthiazol-2-yl)-4-oxo-chromene-2-carboxamide

SMILES c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc(cs3)CC(C)C

Canonical_SMILES CC(Cc1csc(n1)NC(=O)c1cc(=O)c2c(o1)cccc2)C

InChI 1/C17H16N2O3S/c1-10(2)7-11-9-23-17(18-11)19-16(21)15-8-13(20)12-5-3-4-6-14(12)22-15/h3-6,8-10H,7H2,1-2H3,(H,18,19,21)/f/h19H

InChI_3D 1S/C17H16N2O3S/c1-10(2)7-11-9-23-17(18-11)19-16(21)15-8-13(20)12-5-3-4-6-14(12)22-15/h3-6,8-10H,7H2,1-2H3,(H,18,19,21)

AuxInfo 1/1/N:14,15,1,2,3,4,16,10,5,17,8,6,11,7,12,13,9,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s6s10;d10;s12;;;s8;s14s15s16;s8d9;s9s13;d11;d13;s7s12;s5s9;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:7.035,2.8074,0;6.8269,1.8235,0;6.2888,3.474,0;5.8726,1.506,0;-.3065,.9519,0;5.3368,3.1678,0;5.1271,2.183,0;;1.3131,.9519,0;3.6349,3.5302,0;4.5929,3.8383,0;3.4252,2.5453,0;2.4738,2.2375,0;-1.986,-1.0276,0;-1.7666,-2.4247,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;2.2646,1.2597,0;4.8025,4.816,0;1.7315,2.9076,0;4.1736,1.8683,0;.5007,1.5426,0;7.5102,2.9631,0;7.1998,1.4904,0;6.3925,3.9632,0;5.7693,1.0168,0;-.7821,1.1062,0;3.2639,3.8654,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;2.6357,.9246,0;

Duplicates CHEMBL5198697

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198697.sdf

Formula	C₁₇H₁₆N₂O₃S
MW	328.39
InChIKey	PICZBMLJEQUXDZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.7733
PSA	100.44
MR	91.7572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.64886
PM7_Total_Energy_ev	-3737.92298
PM7_Electronic_Energy_ev	-26271.61023
PM7_Dipole_Debye	6.22942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	344.12
PM7_COSMO_Volue_cubic_ang	377.52
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.5337363145720895
OPENEYE_Name	~{N}-(4-isobutylthiazol-2-yl)-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc(cs3)CC(C)C
Canonical_SMILES	CC(Cc1csc(n1)NC(=O)c1cc(=O)c2c(o1)cccc2)C
InChI	1/C17H16N2O3S/c1-10(2)7-11-9-23-17(18-11)19-16(21)15-8-13(20)12-5-3-4-6-14(12)22-15/h3-6,8-10H,7H2,1-2H3,(H,18,19,21)/f/h19H
InChI_3D	1S/C17H16N2O3S/c1-10(2)7-11-9-23-17(18-11)19-16(21)15-8-13(20)12-5-3-4-6-14(12)22-15/h3-6,8-10H,7H2,1-2H3,(H,18,19,21)
AuxInfo	1/1/N:14,15,1,2,3,4,16,10,5,17,8,6,11,7,12,13,9,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s6s10;d10;s12;;;s8;s14s15s16;s8d9;s9s13;d11;d13;s7s12;s5s9;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:7.035,2.8074,0;6.8269,1.8235,0;6.2888,3.474,0;5.8726,1.506,0;-.3065,.9519,0;5.3368,3.1678,0;5.1271,2.183,0;;1.3131,.9519,0;3.6349,3.5302,0;4.5929,3.8383,0;3.4252,2.5453,0;2.4738,2.2375,0;-1.986,-1.0276,0;-1.7666,-2.4247,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;2.2646,1.2597,0;4.8025,4.816,0;1.7315,2.9076,0;4.1736,1.8683,0;.5007,1.5426,0;7.5102,2.9631,0;7.1998,1.4904,0;6.3925,3.9632,0;5.7693,1.0168,0;-.7821,1.1062,0;3.2639,3.8654,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;2.6357,.9246,0;
Duplicates	CHEMBL5198697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198697.sdf