CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47870 (13849)

Formula C₃H₆O₂S

MW 106.14

InChIKey HGTBAIVLETUVCG-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.434

PSA 62.6

MR 25.8978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.35488

PM7_Total_Energy_ev -1217.19683

PM7_Electronic_Energy_ev -4223.61954

PM7_Dipole_Debye 3.23138

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 135.38

PM7_COSMO_Volue_cubic_ang 124.18

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.3193741723777443

OPENEYE_Name 2-methylsulfanylacetic acid

SMILES C(=O)(CSC)O

Canonical_SMILES CSCC(=O)O

InChI 1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H

InChI_3D 1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12nCCCOOSHHHHHH/rB:;s1;d1;s1;s2s3;s2;s2;s2;s3;s3;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;

Duplicates ChEBI47870

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47870.sdf

Formula	C₃H₆O₂S
MW	106.14
InChIKey	HGTBAIVLETUVCG-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.434
PSA	62.6
MR	25.8978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.35488
PM7_Total_Energy_ev	-1217.19683
PM7_Electronic_Energy_ev	-4223.61954
PM7_Dipole_Debye	3.23138
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	135.38
PM7_COSMO_Volue_cubic_ang	124.18
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.3193741723777443
OPENEYE_Name	2-methylsulfanylacetic acid
SMILES	C(=O)(CSC)O
Canonical_SMILES	CSCC(=O)O
InChI	1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H
InChI_3D	1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12nCCCOOSHHHHHH/rB:;s1;d1;s1;s2s3;s2;s2;s2;s3;s3;s5;/rC:;-1.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	ChEBI47870
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47870.sdf