CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197991 (2540894)

Formula C₆H₇NOS

MW 141.19

InChIKey QPUIPSFYQGKAFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.6541

PSA 58.2

MR 37.2745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.45559

PM7_Total_Energy_ev -1489.38155

PM7_Electronic_Energy_ev -6659.4875

PM7_Dipole_Debye 3.11122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 169.33

PM7_COSMO_Volue_cubic_ang 163.99

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.4755

PM7_Electronigativity_ev 5.4755

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.6540036867763557

OPENEYE_Name 1-(4-methylthiazol-2-yl)ethanone

SMILES c1c(nc(s1)C(=O)C)C

Canonical_SMILES Cc1csc(n1)C(=O)C

InChI 1/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3

InChI_3D 1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3

AuxInfo 1/0/N:5,6,1,2,4,3,7,8,9/rA:16nCCCCCCNOSHHHHHHH/rB:d1;;s3;s2;s4;s2d3;d4;s1s3;s1;s5;s5;s5;s6;s6;s6;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;

Duplicates CHEMBL5197991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197991.sdf

Formula	C₆H₇NOS
MW	141.19
InChIKey	QPUIPSFYQGKAFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.6541
PSA	58.2
MR	37.2745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.45559
PM7_Total_Energy_ev	-1489.38155
PM7_Electronic_Energy_ev	-6659.4875
PM7_Dipole_Debye	3.11122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	169.33
PM7_COSMO_Volue_cubic_ang	163.99
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.4755
PM7_Electronigativity_ev	5.4755
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.6540036867763557
OPENEYE_Name	1-(4-methylthiazol-2-yl)ethanone
SMILES	c1c(nc(s1)C(=O)C)C
Canonical_SMILES	Cc1csc(n1)C(=O)C
InChI	1/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3
InChI_3D	1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3
AuxInfo	1/0/N:5,6,1,2,4,3,7,8,9/rA:16nCCCCCCNOSHHHHHHH/rB:d1;;s3;s2;s4;s2d3;d4;s1s3;s1;s5;s5;s5;s6;s6;s6;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;
Duplicates	CHEMBL5197991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197991.sdf