CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193652 (106965)

Formula C₇H₁₁NS

MW 141.23

InChIKey DALUCNUGMDNXET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.3223

PSA 41.13

MR 41.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.04863

PM7_Total_Energy_ev -1371.59045

PM7_Electronic_Energy_ev -6953.01225

PM7_Dipole_Debye 1.68405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 181.09

PM7_COSMO_Volue_cubic_ang 182.06

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.6739126130889437

OPENEYE_Name 5-ethyl-2,4-dimethyl-thiazole

SMILES c1(c(sc(n1)C)CC)C

Canonical_SMILES CCc1sc(nc1C)C

InChI 1/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3

InChI_3D 1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3

AuxInfo 1/0/N:6,4,5,7,1,3,2,8,9/rA:20nCCCCCCCNSHHHHHHHHHHH/rB:d1;;s1;s3;;s2s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;

Duplicates ChEBI193652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193652.sdf

Formula	C₇H₁₁NS
MW	141.23
InChIKey	DALUCNUGMDNXET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.3223
PSA	41.13
MR	41.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.04863
PM7_Total_Energy_ev	-1371.59045
PM7_Electronic_Energy_ev	-6953.01225
PM7_Dipole_Debye	1.68405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	181.09
PM7_COSMO_Volue_cubic_ang	182.06
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.6739126130889437
OPENEYE_Name	5-ethyl-2,4-dimethyl-thiazole
SMILES	c1(c(sc(n1)C)CC)C
Canonical_SMILES	CCc1sc(nc1C)C
InChI	1/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3
InChI_3D	1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3
AuxInfo	1/0/N:6,4,5,7,1,3,2,8,9/rA:20nCCCCCCCNSHHHHHHHHHHH/rB:d1;;s1;s3;;s2s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;
Duplicates	ChEBI193652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193652.sdf