CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197295 (2540158)

Formula C₈H₉NO₂S

MW 183.22

InChIKey AGXYOMCWUABRCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.9628

PSA 67.43

MR 48.2915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.7842

PM7_Total_Energy_ev -2056.58986

PM7_Electronic_Energy_ev -10400.83905

PM7_Dipole_Debye 2.52752

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 216.47

PM7_COSMO_Volue_cubic_ang 213.23

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.5710360609001577

OPENEYE_Name ethyl 2-vinylthiazole-4-carboxylate

SMILES c1c(nc(s1)C=C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1csc(n1)C=C

InChI 1/C8H9NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h3,5H,1,4H2,2H3

InChI_3D 1S/C8H9NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h3,5H,1,4H2,2H3

AuxInfo 1/0/N:4,7,5,8,1,2,3,6,9,10,11,12/rA:21nCCCCCCCCNOOSHHHHHHHHH/rB:d1;;;s3d4;s2;;s7;s2d3;d6;s6s8;s1s3;s1;s4;s4;s5;s7;s7;s7;s8;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-.5889,-.8082,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;-.7821,1.1062,0;2.1026,2.5726,0;2.9495,2.3914,0;2.6357,.9246,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;-1.1763,-2.2361,0;-.3681,-2.825,0;

Duplicates CHEMBL5197295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197295.sdf

Formula	C₈H₉NO₂S
MW	183.22
InChIKey	AGXYOMCWUABRCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.9628
PSA	67.43
MR	48.2915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.7842
PM7_Total_Energy_ev	-2056.58986
PM7_Electronic_Energy_ev	-10400.83905
PM7_Dipole_Debye	2.52752
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	216.47
PM7_COSMO_Volue_cubic_ang	213.23
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.5710360609001577
OPENEYE_Name	ethyl 2-vinylthiazole-4-carboxylate
SMILES	c1c(nc(s1)C=C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1csc(n1)C=C
InChI	1/C8H9NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h3,5H,1,4H2,2H3
InChI_3D	1S/C8H9NO2S/c1-3-7-9-6(5-12-7)8(10)11-4-2/h3,5H,1,4H2,2H3
AuxInfo	1/0/N:4,7,5,8,1,2,3,6,9,10,11,12/rA:21nCCCCCCCCNOOSHHHHHHHHH/rB:d1;;;s3d4;s2;;s7;s2d3;d6;s6s8;s1s3;s1;s4;s4;s5;s7;s7;s7;s8;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;-.5889,-.8082,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;-.7821,1.1062,0;2.1026,2.5726,0;2.9495,2.3914,0;2.6357,.9246,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.6555,-3.7429,0;-1.1763,-2.2361,0;-.3681,-2.825,0;
Duplicates	CHEMBL5197295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197295.sdf