CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185905 (100490)

Formula C₆H₇NO₂S

MW 157.19

InChIKey BHYWREOEQYCKSC-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 -0.01

logP 1.0786

PSA 78.43

MR 38.6248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.35218

PM7_Total_Energy_ev -1785.12506

PM7_Electronic_Energy_ev -8215.10094

PM7_Dipole_Debye 2.74101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 175.22

PM7_COSMO_Volue_cubic_ang 178.14

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 3.124938966725044

OPENEYE_Name 2-(4-methylthiazol-5-yl)acetic acid

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

Canonical_SMILES Cc1ncsc1CC(=O)O

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

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

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10/E:(8,9)/F:5,6,1,2,3,4,7,9,8,10/rA:17nCCCCCCNOOSHHHHHHH/rB:;d2;;s2;s3s4;d1s2;d4;s4;s1s3;s1;s5;s5;s5;s6;s6;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.2089,1.5692,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;-2.4171,2.5473,0;-2.9517,.8998,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4273,1.0541,0;

Duplicates ChEBI185905

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185905.sdf

Formula	C₆H₇NO₂S
MW	157.19
InChIKey	BHYWREOEQYCKSC-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	-0.01
logP	1.0786
PSA	78.43
MR	38.6248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.35218
PM7_Total_Energy_ev	-1785.12506
PM7_Electronic_Energy_ev	-8215.10094
PM7_Dipole_Debye	2.74101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	175.22
PM7_COSMO_Volue_cubic_ang	178.14
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	3.124938966725044
OPENEYE_Name	2-(4-methylthiazol-5-yl)acetic acid
SMILES	c1nc(c(s1)CC(=O)O)C
Canonical_SMILES	Cc1ncsc1CC(=O)O
InChI	1/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10/E:(8,9)/F:5,6,1,2,3,4,7,9,8,10/rA:17nCCCCCCNOOSHHHHHHH/rB:;d2;;s2;s3s4;d1s2;d4;s4;s1s3;s1;s5;s5;s5;s6;s6;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.2089,1.5692,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;-2.4171,2.5473,0;-2.9517,.8998,0;.5007,1.5426,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4273,1.0541,0;
Duplicates	ChEBI185905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185905.sdf