CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194854 (108040)

Formula C₆H₇NO₂S

MW 157.19

InChIKey RJCFWJNYLJRLRC-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 3

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 0.65

logP 1.0786

PSA 78.43

MR 38.6248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.59262

PM7_Total_Energy_ev -1785.18972

PM7_Electronic_Energy_ev -8072.37857

PM7_Dipole_Debye 1.73685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 179.79

PM7_COSMO_Volue_cubic_ang 176.14

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 3.034734469170144

OPENEYE_Name 2-(2-methylthiazol-4-yl)acetic acid

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

Canonical_SMILES Cc1nc(cs1)CC(=O)O

InChI 1/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)

AuxInfo 1/1/N:5,6,1,3,2,4,7,8,9,10/E:(8,9)/F:5,6,1,3,2,4,7,9,8,10/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;;;s3;s2s4;s2d3;d4;s4;s1s3;s1;s5;s5;s5;s6;s6;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.1777,-1.6165,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;-2.1721,-1.5106,0;-.7722,-2.5306,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.0666,-2.9347,0;

Duplicates ChEBI194854

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194854.sdf

Formula	C₆H₇NO₂S
MW	157.19
InChIKey	RJCFWJNYLJRLRC-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	3
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	0.65
logP	1.0786
PSA	78.43
MR	38.6248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.59262
PM7_Total_Energy_ev	-1785.18972
PM7_Electronic_Energy_ev	-8072.37857
PM7_Dipole_Debye	1.73685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	179.79
PM7_COSMO_Volue_cubic_ang	176.14
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	3.034734469170144
OPENEYE_Name	2-(2-methylthiazol-4-yl)acetic acid
SMILES	c1c(nc(s1)C)CC(=O)O
Canonical_SMILES	Cc1nc(cs1)CC(=O)O
InChI	1/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9)
AuxInfo	1/1/N:5,6,1,3,2,4,7,8,9,10/E:(8,9)/F:5,6,1,3,2,4,7,9,8,10/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;;;s3;s2s4;s2d3;d4;s4;s1s3;s1;s5;s5;s5;s6;s6;s9;/rC:-.3065,.9519,0;;1.3131,.9519,0;-1.1777,-1.6165,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;-2.1721,-1.5106,0;-.7722,-2.5306,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.0666,-2.9347,0;
Duplicates	ChEBI194854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194854.sdf