CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194872 (108060)

Formula C₅H₅NO₂S

MW 143.16

InChIKey ZGWGSEUMABQEMD-QDQILVOLNA-N

Entry_Date 2023-11-01

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 -1.6

logP 1.1497

PSA 78.43

MR 34.0393

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.21822

PM7_Total_Energy_ev -1635.17345

PM7_Electronic_Energy_ev -6930.33449

PM7_Dipole_Debye 2.00973

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 156.58

PM7_COSMO_Volue_cubic_ang 153.6

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.5885

PM7_Electronigativity_ev 5.5885

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.7687139193918187

OPENEYE_Name 4-methylthiazole-5-carboxylic acid

SMILES c1nc(c(s1)C(=O)O)C

Canonical_SMILES Cc1ncsc1C(=O)O

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

InChI_3D 1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/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:;d2;s2;s3;d1s3;d4;s4;s1s2;s1;s5;s5;s5;s8;/rC:1.3131,.9519,0;-.3065,.9519,0;;-1.2577,1.2606,0;-.5889,-.8082,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.4762,.7455,0;

Duplicates ChEBI194872

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194872.sdf

Formula	C₅H₅NO₂S
MW	143.16
InChIKey	ZGWGSEUMABQEMD-QDQILVOLNA-N
Entry_Date	2023-11-01
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	-1.6
logP	1.1497
PSA	78.43
MR	34.0393
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.21822
PM7_Total_Energy_ev	-1635.17345
PM7_Electronic_Energy_ev	-6930.33449
PM7_Dipole_Debye	2.00973
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	156.58
PM7_COSMO_Volue_cubic_ang	153.6
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.5885
PM7_Electronigativity_ev	5.5885
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.7687139193918187
OPENEYE_Name	4-methylthiazole-5-carboxylic acid
SMILES	c1nc(c(s1)C(=O)O)C
Canonical_SMILES	Cc1ncsc1C(=O)O
InChI	1/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/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:;d2;s2;s3;d1s3;d4;s4;s1s2;s1;s5;s5;s5;s8;/rC:1.3131,.9519,0;-.3065,.9519,0;;-1.2577,1.2606,0;-.5889,-.8082,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-2.4762,.7455,0;
Duplicates	ChEBI194872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194872.sdf