CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178618 (94728)

Formula C₆H₉NS

MW 127.2

InChIKey JIZHATVFRZONHT-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 1.88

logP 2.0139

PSA 41.13

MR 36.853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.37585

PM7_Total_Energy_ev -1221.45936

PM7_Electronic_Energy_ev -5646.14044

PM7_Dipole_Debye 2.27714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 164.9

PM7_COSMO_Volue_cubic_ang 160.88

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.8821381215469613

OPENEYE_Name 5-ethyl-2-methyl-thiazole

SMILES c1c(sc(n1)C)CC

Canonical_SMILES CCc1cnc(s1)C

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

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

AuxInfo 1/0/N:5,4,6,1,3,2,7,8/rA:17nCCCCCCNSHHHHHHHHH/rB:d1;;s3;;s2s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;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 ChEBI178618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178618.sdf

Formula	C₆H₉NS
MW	127.2
InChIKey	JIZHATVFRZONHT-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	1.88
logP	2.0139
PSA	41.13
MR	36.853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.37585
PM7_Total_Energy_ev	-1221.45936
PM7_Electronic_Energy_ev	-5646.14044
PM7_Dipole_Debye	2.27714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	164.9
PM7_COSMO_Volue_cubic_ang	160.88
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.8821381215469613
OPENEYE_Name	5-ethyl-2-methyl-thiazole
SMILES	c1c(sc(n1)C)CC
Canonical_SMILES	CCc1cnc(s1)C
InChI	1/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
InChI_3D	1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:5,4,6,1,3,2,7,8/rA:17nCCCCCCNSHHHHHHHHH/rB:d1;;s3;;s2s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;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	ChEBI178618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178618.sdf