CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184697 (99392)

Formula C₅H₇NS

MW 113.18

InChIKey WVUHHPQQQLBMOE-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 20.01008

PM7_Total_Energy_ev -1071.52089

PM7_Electronic_Energy_ev -4521.85618

PM7_Dipole_Debye 2.30284

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 146.79

PM7_COSMO_Volue_cubic_ang 138.85

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.9174123084898054

OPENEYE_Name 2,5-dimethylthiazole

SMILES c1c(sc(n1)C)C

Canonical_SMILES Cc1ncc(s1)C

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

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

AuxInfo 1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:d1;;s2;s3;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;

Duplicates ChEBI184697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184697.sdf

Formula	C₅H₇NS
MW	113.18
InChIKey	WVUHHPQQQLBMOE-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	20.01008
PM7_Total_Energy_ev	-1071.52089
PM7_Electronic_Energy_ev	-4521.85618
PM7_Dipole_Debye	2.30284
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	146.79
PM7_COSMO_Volue_cubic_ang	138.85
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.9174123084898054
OPENEYE_Name	2,5-dimethylthiazole
SMILES	c1c(sc(n1)C)C
Canonical_SMILES	Cc1ncc(s1)C
InChI	1/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
InChI_3D	1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:d1;;s2;s3;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;
Duplicates	ChEBI184697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184697.sdf