CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193946 (107287)

Formula C₅H₇NS

MW 113.18

InChIKey OBSLLHNATPQFMJ-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 1.52

logP 1.7599

PSA 41.13

MR 32.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.25693

PM7_Total_Energy_ev -1071.50733

PM7_Electronic_Energy_ev -4538.10112

PM7_Dipole_Debye 1.18308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 147.18

PM7_COSMO_Volue_cubic_ang 138.22

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.7779162583129158

OPENEYE_Name 2,4-dimethylthiazole

SMILES c1c(nc(s1)C)C

Canonical_SMILES Cc1scc(n1)C

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

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

AuxInfo 1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:d1;;s2;s3;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-.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;

Duplicates ChEBI193946

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193946.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193946.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193946.sdf

Formula	C₅H₇NS
MW	113.18
InChIKey	OBSLLHNATPQFMJ-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	1.52
logP	1.7599
PSA	41.13
MR	32.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.25693
PM7_Total_Energy_ev	-1071.50733
PM7_Electronic_Energy_ev	-4538.10112
PM7_Dipole_Debye	1.18308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	147.18
PM7_COSMO_Volue_cubic_ang	138.22
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.7779162583129158
OPENEYE_Name	2,4-dimethylthiazole
SMILES	c1c(nc(s1)C)C
Canonical_SMILES	Cc1scc(n1)C
InChI	1/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI_3D	1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:d1;;s2;s3;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-.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;
Duplicates	ChEBI193946
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193946.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193946.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193946.sdf