CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195019 (108219)

Formula C₆H₈N₂OS

MW 156.2

InChIKey DPDJXTANWGNJOE-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.4829

PSA 70.23

MR 41.3927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.60688

PM7_Total_Energy_ev -1689.19417

PM7_Electronic_Energy_ev -8036.14834

PM7_Dipole_Debye 4.13936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.907

PM7_COSMO_Area_square_ang 184.79

PM7_COSMO_Volue_cubic_ang 179.18

PM7_Electron_Affinity_ev 0.907

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 3.0300000309214594

OPENEYE_Name ~{N}-(4-methylthiazol-2-yl)acetamide

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

Canonical_SMILES CC(=O)Nc1scc(n1)C

InChI 1/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)/f/h8H

InChI_3D 1S/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)

AuxInfo 1/1/N:5,6,1,2,4,3,7,8,9,10/F:m/rA:18nCCCCCCNNOSHHHHHHHH/rB:d1;;;s2;s4;s2d3;s3s4;d4;s1s3;s1;s5;s5;s5;s6;s6;s6;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;3.4252,2.5453,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;.5007,1.5426,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;2.6357,.9246,0;

Duplicates ChEBI195019

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195019.sdf

Formula	C₆H₈N₂OS
MW	156.2
InChIKey	DPDJXTANWGNJOE-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.4829
PSA	70.23
MR	41.3927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.60688
PM7_Total_Energy_ev	-1689.19417
PM7_Electronic_Energy_ev	-8036.14834
PM7_Dipole_Debye	4.13936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.907
PM7_COSMO_Area_square_ang	184.79
PM7_COSMO_Volue_cubic_ang	179.18
PM7_Electron_Affinity_ev	0.907
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	3.0300000309214594
OPENEYE_Name	~{N}-(4-methylthiazol-2-yl)acetamide
SMILES	c1c(nc(s1)NC(=O)C)C
Canonical_SMILES	CC(=O)Nc1scc(n1)C
InChI	1/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)/f/h8H
InChI_3D	1S/C6H8N2OS/c1-4-3-10-6(7-4)8-5(2)9/h3H,1-2H3,(H,7,8,9)
AuxInfo	1/1/N:5,6,1,2,4,3,7,8,9,10/F:m/rA:18nCCCCCCNNOSHHHHHHHH/rB:d1;;;s2;s4;s2d3;s3s4;d4;s1s3;s1;s5;s5;s5;s6;s6;s6;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;3.4252,2.5453,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;.5007,1.5426,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;2.6357,.9246,0;
Duplicates	ChEBI195019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195019.sdf