CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194722 (107899)

Formula C₇H₉NO₂S

MW 171.21

InChIKey FFPWICPYXBDRHM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

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 0.89

logP 1.387

PSA 78.43

MR 43.5908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.38392

PM7_Total_Energy_ev -1935.34059

PM7_Electronic_Energy_ev -9571.84358

PM7_Dipole_Debye 1.96793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 194.7

PM7_COSMO_Volue_cubic_ang 198.21

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.9618689003035255

OPENEYE_Name 2-(2,5-dimethylthiazol-4-yl)acetic acid

SMILES c1(c(sc(n1)C)C)CC(=O)O

Canonical_SMILES Cc1sc(nc1CC(=O)O)C

InChI 1/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:5,6,7,2,3,1,4,8,9,10,11/E:(9,10)/F:5,6,7,2,3,1,4,8,10,9,11/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:d1;;;s2;s3;s1s4;s1d3;d4;s4;s2s3;s5;s5;s5;s6;s6;s6;s7;s7;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.1777,-1.6165,0;-1.2577,1.2606,0;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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;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 ChEBI194722

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194722.sdf

Formula	C₇H₉NO₂S
MW	171.21
InChIKey	FFPWICPYXBDRHM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
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	0.89
logP	1.387
PSA	78.43
MR	43.5908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.38392
PM7_Total_Energy_ev	-1935.34059
PM7_Electronic_Energy_ev	-9571.84358
PM7_Dipole_Debye	1.96793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	194.7
PM7_COSMO_Volue_cubic_ang	198.21
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.9618689003035255
OPENEYE_Name	2-(2,5-dimethylthiazol-4-yl)acetic acid
SMILES	c1(c(sc(n1)C)C)CC(=O)O
Canonical_SMILES	Cc1sc(nc1CC(=O)O)C
InChI	1/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H9NO2S/c1-4-6(3-7(9)10)8-5(2)11-4/h3H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:5,6,7,2,3,1,4,8,9,10,11/E:(9,10)/F:5,6,7,2,3,1,4,8,10,9,11/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:d1;;;s2;s3;s1s4;s1d3;d4;s4;s2s3;s5;s5;s5;s6;s6;s6;s7;s7;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.1777,-1.6165,0;-1.2577,1.2606,0;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;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;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	ChEBI194722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194722.sdf