CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186679 (2528549)

Formula C₅H₅NO₂S

MW 143.16

InChIKey ZHDRDZMTEOIWSX-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 1.1497

PSA 78.43

MR 34.0393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.39114

PM7_Total_Energy_ev -1634.92388

PM7_Electronic_Energy_ev -6819.83216

PM7_Dipole_Debye 3.56408

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 161.19

PM7_COSMO_Volue_cubic_ang 153.9

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -5.64

PM7_Electronigativity_ev 5.64

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 3.6774104046242773

OPENEYE_Name 2-methylthiazole-4-carboxylic acid

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

Canonical_SMILES Cc1nc(cs1)C(=O)O

InChI 1/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)

AuxInfo 1/1/N:5,1,3,2,4,6,7,8,9/E:(7,8)/F:5,1,3,2,4,6,8,7,9/rA:14nCCCCCNOOSHHHHH/rB:d1;;s2;s3;s2d3;d4;s4;s1s3;s1;s5;s5;s5;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.4778,-2.1264,0;

Duplicates CHEMBL5186679

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186679.sdf

Formula	C₅H₅NO₂S
MW	143.16
InChIKey	ZHDRDZMTEOIWSX-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	1.1497
PSA	78.43
MR	34.0393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.39114
PM7_Total_Energy_ev	-1634.92388
PM7_Electronic_Energy_ev	-6819.83216
PM7_Dipole_Debye	3.56408
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	161.19
PM7_COSMO_Volue_cubic_ang	153.9
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-5.64
PM7_Electronigativity_ev	5.64
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	3.6774104046242773
OPENEYE_Name	2-methylthiazole-4-carboxylic acid
SMILES	c1c(nc(s1)C)C(=O)O
Canonical_SMILES	Cc1nc(cs1)C(=O)O
InChI	1/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H5NO2S/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)
AuxInfo	1/1/N:5,1,3,2,4,6,7,8,9/E:(7,8)/F:5,1,3,2,4,6,8,7,9/rA:14nCCCCCNOOSHHHHH/rB:d1;;s2;s3;s2d3;d4;s4;s1s3;s1;s5;s5;s5;s8;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.4778,-2.1264,0;
Duplicates	CHEMBL5186679
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186679.sdf