CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16723 (5848)

Formula C₅H₇O₃S

MW 147.17

InChIKey SXFSQZDSUWACKX-GUASPVJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.3932

PSA 79.67

MR 35.7118

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.84937

PM7_Total_Energy_ev -1773.21802

PM7_Electronic_Energy_ev -7327.78109

PM7_Dipole_Debye 12.3949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.685

PM7_LUMO_Energy_ev 2.563

PM7_COSMO_Area_square_ang 174.14

PM7_COSMO_Volue_cubic_ang 169.98

PM7_Electron_Affinity_ev -2.563

PM7_Ionization_Energy_ev 4.685

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -1.061

PM7_Electronigativity_ev 1.061

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 0.15531470750551876

OPENEYE_Name 4-methylsulfanyl-2-oxo-butanoate

SMILES C(=O)(C(=O)[O-])CCSC

Canonical_SMILES CSCCC(=O)C(=O)O

InChI 1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3S/q-1

InChI_3D 1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:3,4,5,1,2,7,6,8,9/E:(7,8)/F:m/E:m/rA:16nCCCCCO-OOSHHHHHHH/rB:s1;;s1;s4;s2;d1;d2;s3s5;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates ChEBI16723;ChEBI133493

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16723.sdf

Formula	C₅H₇O₃S
MW	147.17
InChIKey	SXFSQZDSUWACKX-GUASPVJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.3932
PSA	79.67
MR	35.7118
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.84937
PM7_Total_Energy_ev	-1773.21802
PM7_Electronic_Energy_ev	-7327.78109
PM7_Dipole_Debye	12.3949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.685
PM7_LUMO_Energy_ev	2.563
PM7_COSMO_Area_square_ang	174.14
PM7_COSMO_Volue_cubic_ang	169.98
PM7_Electron_Affinity_ev	-2.563
PM7_Ionization_Energy_ev	4.685
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-1.061
PM7_Electronigativity_ev	1.061
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	0.15531470750551876
OPENEYE_Name	4-methylsulfanyl-2-oxo-butanoate
SMILES	C(=O)(C(=O)[O-])CCSC
Canonical_SMILES	CSCCC(=O)C(=O)O
InChI	1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3S/q-1
InChI_3D	1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,4,5,1,2,7,6,8,9/E:(7,8)/F:m/E:m/rA:16nCCCCCO-OOSHHHHHHH/rB:s1;;s1;s4;s2;d1;d2;s3s5;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	ChEBI16723;ChEBI133493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16723.sdf