CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189908 (2532050)

Formula C₁₆H₁₄N₂O₃S

MW 314.36

InChIKey LVGNICVIXDGBFL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 2.44

logP 3.6982

PSA 100.44

MR 86.9502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.03573

PM7_Total_Energy_ev -3587.94063

PM7_Electronic_Energy_ev -24528.90775

PM7_Dipole_Debye 6.12786

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 327.36

PM7_COSMO_Volue_cubic_ang 351.98

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.5361267149634568

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

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

Canonical_SMILES O=C(c1cc(=O)c2c(o1)cccc2)Nc1scc(n1)C(C)C

InChI 1/C16H14N2O3S/c1-9(2)11-8-22-16(17-11)18-15(20)14-7-12(19)10-5-3-4-6-13(10)21-14/h3-9H,1-2H3,(H,17,18,20)/f/h18H

InChI_3D 1S/C16H14N2O3S/c1-9(2)11-8-22-16(17-11)18-15(20)14-7-12(19)10-5-3-4-6-13(10)21-14/h3-9H,1-2H3,(H,17,18,20)

AuxInfo 1/1/N:14,15,1,2,3,4,10,5,16,6,8,11,7,12,13,9,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s6s10;d10;s12;;;s8s14s15;s8d9;s9s13;d11;d13;s7s12;s5s9;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s18;/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;.2194,-1.3971,0;-1.3971,-.2194,0;-.5889,-.8082,0;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;.5138,-.993,0;-.0751,-1.8012,0;.6235,-1.6915,0;-1.1027,.1847,0;-1.6915,-.6235,0;-1.8012,.0751,0;-.8833,-1.2124,0;2.6357,.9246,0;

Duplicates CHEMBL5189908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189908.sdf

Formula	C₁₆H₁₄N₂O₃S
MW	314.36
InChIKey	LVGNICVIXDGBFL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	2.44
logP	3.6982
PSA	100.44
MR	86.9502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.03573
PM7_Total_Energy_ev	-3587.94063
PM7_Electronic_Energy_ev	-24528.90775
PM7_Dipole_Debye	6.12786
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	327.36
PM7_COSMO_Volue_cubic_ang	351.98
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.5361267149634568
OPENEYE_Name	~{N}-(4-isopropylthiazol-2-yl)-4-oxo-chromene-2-carboxamide
SMILES	c1ccc2c(c1)c(=O)cc(o2)C(=O)Nc3nc(cs3)C(C)C
Canonical_SMILES	O=C(c1cc(=O)c2c(o1)cccc2)Nc1scc(n1)C(C)C
InChI	1/C16H14N2O3S/c1-9(2)11-8-22-16(17-11)18-15(20)14-7-12(19)10-5-3-4-6-13(10)21-14/h3-9H,1-2H3,(H,17,18,20)/f/h18H
InChI_3D	1S/C16H14N2O3S/c1-9(2)11-8-22-16(17-11)18-15(20)14-7-12(19)10-5-3-4-6-13(10)21-14/h3-9H,1-2H3,(H,17,18,20)
AuxInfo	1/1/N:14,15,1,2,3,4,10,5,16,6,8,11,7,12,13,9,17,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;s6s10;d10;s12;;;s8s14s15;s8d9;s9s13;d11;d13;s7s12;s5s9;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s18;/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;.2194,-1.3971,0;-1.3971,-.2194,0;-.5889,-.8082,0;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;.5138,-.993,0;-.0751,-1.8012,0;.6235,-1.6915,0;-1.1027,.1847,0;-1.6915,-.6235,0;-1.8012,.0751,0;-.8833,-1.2124,0;2.6357,.9246,0;
Duplicates	CHEMBL5189908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189908.sdf