CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178614 (94724)

Formula C₆H₉NS

MW 127.2

InChIKey XPQULTFBJPGINB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

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 1.56

logP 2.0139

PSA 41.13

MR 36.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.86778

PM7_Total_Energy_ev -1221.38323

PM7_Electronic_Energy_ev -5741.04509

PM7_Dipole_Debye 2.38593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 162.46

PM7_COSMO_Volue_cubic_ang 162.17

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.8435196283391404

OPENEYE_Name 5-ethyl-4-methyl-thiazole

SMILES c1nc(c(s1)CC)C

Canonical_SMILES CCc1scnc1C

InChI 1/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

InChI_3D 1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3

AuxInfo 1/0/N:5,4,6,1,2,3,7,8/rA:17nCCCCCCNSHHHHHHHHH/rB:;d2;s2;;s3s5;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-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 ChEBI178614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178614.sdf

Formula	C₆H₉NS
MW	127.2
InChIKey	XPQULTFBJPGINB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
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	1.56
logP	2.0139
PSA	41.13
MR	36.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.86778
PM7_Total_Energy_ev	-1221.38323
PM7_Electronic_Energy_ev	-5741.04509
PM7_Dipole_Debye	2.38593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	162.46
PM7_COSMO_Volue_cubic_ang	162.17
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.8435196283391404
OPENEYE_Name	5-ethyl-4-methyl-thiazole
SMILES	c1nc(c(s1)CC)C
Canonical_SMILES	CCc1scnc1C
InChI	1/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
InChI_3D	1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:5,4,6,1,2,3,7,8/rA:17nCCCCCCNSHHHHHHHHH/rB:;d2;s2;;s3s5;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-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	ChEBI178614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178614.sdf