CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194729 (107905)

Formula C₆H₇NO₂S

MW 157.19

InChIKey MQGBARXPCXAFRZ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

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 -1.05

logP 1.4581

PSA 78.43

MR 39.0053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.5341

PM7_Total_Energy_ev -1785.40237

PM7_Electronic_Energy_ev -8197.97055

PM7_Dipole_Debye 2.64857

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 175.56

PM7_COSMO_Volue_cubic_ang 173.7

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 3.5305959446391877

OPENEYE_Name 2,4-dimethylthiazole-5-carboxylic acid

SMILES c1(c(nc(s1)C)C)C(=O)O

Canonical_SMILES Cc1nc(c(s1)C(=O)O)C

InChI 1/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9,10/E:(8,9)/F:5,6,2,3,1,4,7,9,8,10/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;;s1;s2;s3;s2d3;d4;s4;s1s3;s5;s5;s5;s6;s6;s6;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.4762,.7455,0;

Duplicates ChEBI194729

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194729.sdf

Formula	C₆H₇NO₂S
MW	157.19
InChIKey	MQGBARXPCXAFRZ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
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	-1.05
logP	1.4581
PSA	78.43
MR	39.0053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.5341
PM7_Total_Energy_ev	-1785.40237
PM7_Electronic_Energy_ev	-8197.97055
PM7_Dipole_Debye	2.64857
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	175.56
PM7_COSMO_Volue_cubic_ang	173.7
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	3.5305959446391877
OPENEYE_Name	2,4-dimethylthiazole-5-carboxylic acid
SMILES	c1(c(nc(s1)C)C)C(=O)O
Canonical_SMILES	Cc1nc(c(s1)C(=O)O)C
InChI	1/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9,10/E:(8,9)/F:5,6,2,3,1,4,7,9,8,10/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;;s1;s2;s3;s2d3;d4;s4;s1s3;s5;s5;s5;s6;s6;s6;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;2.2646,1.2597,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.4762,.7455,0;
Duplicates	ChEBI194729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194729.sdf