CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193947 (107288)

Formula C₅H₇NS

MW 113.18

InChIKey UWSONZCNXUSTKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

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 1.2

logP 1.7599

PSA 41.13

MR 32.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.73607

PM7_Total_Energy_ev -1071.43922

PM7_Electronic_Energy_ev -4574.89588

PM7_Dipole_Debye 2.39135

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 145.13

PM7_COSMO_Volue_cubic_ang 139.64

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.604

PM7_Global_Hardness_ev 4.302

PM7_Global_Softness_ev 0.23245002324500233

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.0755

PM7_Electrophilicity_ev 2.8754853556485354

OPENEYE_Name 4,5-dimethylthiazole

SMILES c1nc(c(s1)C)C

Canonical_SMILES Cc1scnc1C

InChI 1/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3

InChI_3D 1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:;d2;s2;s3;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;

Duplicates ChEBI193947

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193947.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193947.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193947.sdf

Formula	C₅H₇NS
MW	113.18
InChIKey	UWSONZCNXUSTKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
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	1.2
logP	1.7599
PSA	41.13
MR	32.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.73607
PM7_Total_Energy_ev	-1071.43922
PM7_Electronic_Energy_ev	-4574.89588
PM7_Dipole_Debye	2.39135
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	145.13
PM7_COSMO_Volue_cubic_ang	139.64
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.604
PM7_Global_Hardness_ev	4.302
PM7_Global_Softness_ev	0.23245002324500233
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.0755
PM7_Electrophilicity_ev	2.8754853556485354
OPENEYE_Name	4,5-dimethylthiazole
SMILES	c1nc(c(s1)C)C
Canonical_SMILES	Cc1scnc1C
InChI	1/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChI_3D	1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:;d2;s2;s3;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;
Duplicates	ChEBI193947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193947.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193947.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193947.sdf