CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193949 (107289)

Formula C₅H₇NS

MW 113.18

InChIKey CGZDWVZMOMDGBN-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 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 1.64

logP 1.7055

PSA 41.13

MR 31.887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.37867

PM7_Total_Energy_ev -1071.28514

PM7_Electronic_Energy_ev -4538.45733

PM7_Dipole_Debye 1.88877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 146.14

PM7_COSMO_Volue_cubic_ang 137.98

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.9707268053016453

OPENEYE_Name 2-ethylthiazole

SMILES c1csc(n1)CC

Canonical_SMILES CCc1nccs1

InChI 1/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3

InChI_3D 1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3

AuxInfo 1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:d1;;;s3s4;s1d3;s2s3;s1;s2;s4;s4;s4;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;

Duplicates ChEBI193949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193949.sdf

Formula	C₅H₇NS
MW	113.18
InChIKey	CGZDWVZMOMDGBN-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	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	1.64
logP	1.7055
PSA	41.13
MR	31.887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.37867
PM7_Total_Energy_ev	-1071.28514
PM7_Electronic_Energy_ev	-4538.45733
PM7_Dipole_Debye	1.88877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	146.14
PM7_COSMO_Volue_cubic_ang	137.98
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.9707268053016453
OPENEYE_Name	2-ethylthiazole
SMILES	c1csc(n1)CC
Canonical_SMILES	CCc1nccs1
InChI	1/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
InChI_3D	1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNSHHHHHHH/rB:d1;;;s3s4;s1d3;s2s3;s1;s2;s4;s4;s4;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.216,1.5674,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;
Duplicates	ChEBI193949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193949.sdf