CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190570 (104512)

Formula C₁₈H₁₆N₂O₂S

MW 324.4

InChIKey IBSNKTURANLZTA-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.5077

PSA 79.46

MR 92.9902

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.49649

PM7_Total_Energy_ev -3565.50003

PM7_Electronic_Energy_ev -25104.80862

PM7_Dipole_Debye 5.24343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 345.57

PM7_COSMO_Volue_cubic_ang 378.73

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 3.0654272420188104

OPENEYE_Name (2-anilino-4-methyl-thiazol-5-yl)-(4-methoxyphenyl)methanone

SMILES c1ccc(cc1)Nc2nc(c(s2)C(=O)c3ccc(cc3)OC)C

Canonical_SMILES COc1ccc(cc1)C(=O)c1sc(nc1C)Nc1ccccc1

InChI 1/C18H16N2O2S/c1-12-17(16(21)13-8-10-15(22-2)11-9-13)23-18(19-12)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)/f/h20H

InChI_3D 1S/C18H16N2O2S/c1-12-17(16(21)13-8-10-15(22-2)11-9-13)23-18(19-12)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)

AuxInfo 1/1/N:17,18,1,2,3,6,7,4,5,8,9,14,10,11,12,16,13,15,19,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;;s10s13;s14;;s14d15;s11s15;d16;s12s18;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-2.4181,2.5445,0;-.7211,2.9059,0;2.8023,-.3946,0;3.965,.8932,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;3.0068,.5895,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-1.3501,5.8524,0;1.0014,0,0;2.2646,1.2597,0;-2.0006,.5911,0;-2.093,5.183,0;.5007,1.5426,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-2.789,2.2093,0;-.2458,2.7509,0;2.3271,-.5499,0;4.071,1.3819,0;-3.1035,3.6806,0;-.5581,4.2227,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.0154,5.481,0;-1.6848,6.2239,0;-.9787,6.1871,0;2.3692,1.7486,0;

Duplicates ChEBI190570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190570.sdf

Formula	C₁₈H₁₆N₂O₂S
MW	324.4
InChIKey	IBSNKTURANLZTA-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.5077
PSA	79.46
MR	92.9902
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.49649
PM7_Total_Energy_ev	-3565.50003
PM7_Electronic_Energy_ev	-25104.80862
PM7_Dipole_Debye	5.24343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	345.57
PM7_COSMO_Volue_cubic_ang	378.73
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	3.0654272420188104
OPENEYE_Name	(2-anilino-4-methyl-thiazol-5-yl)-(4-methoxyphenyl)methanone
SMILES	c1ccc(cc1)Nc2nc(c(s2)C(=O)c3ccc(cc3)OC)C
Canonical_SMILES	COc1ccc(cc1)C(=O)c1sc(nc1C)Nc1ccccc1
InChI	1/C18H16N2O2S/c1-12-17(16(21)13-8-10-15(22-2)11-9-13)23-18(19-12)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)/f/h20H
InChI_3D	1S/C18H16N2O2S/c1-12-17(16(21)13-8-10-15(22-2)11-9-13)23-18(19-12)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20)
AuxInfo	1/1/N:17,18,1,2,3,6,7,4,5,8,9,14,10,11,12,16,13,15,19,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;d13;;s10s13;s14;;s14d15;s11s15;d16;s12s18;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-2.4181,2.5445,0;-.7211,2.9059,0;2.8023,-.3946,0;3.965,.8932,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;3.0068,.5895,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-1.3501,5.8524,0;1.0014,0,0;2.2646,1.2597,0;-2.0006,.5911,0;-2.093,5.183,0;.5007,1.5426,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-2.789,2.2093,0;-.2458,2.7509,0;2.3271,-.5499,0;4.071,1.3819,0;-3.1035,3.6806,0;-.5581,4.2227,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.0154,5.481,0;-1.6848,6.2239,0;-.9787,6.1871,0;2.3692,1.7486,0;
Duplicates	ChEBI190570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190570.sdf