CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17717 (6576)

Formula C₂H₄O₄S

MW 124.11

InChIKey JTJIXCMSHWPJJE-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.6

logP 0.1539

PSA 79.82

MR 22.4638

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.89588

PM7_Total_Energy_ev -1657.35078

PM7_Electronic_Energy_ev -5887.39971

PM7_Dipole_Debye 5.46488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 129.24

PM7_COSMO_Volue_cubic_ang 119.48

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 10.824

PM7_Global_Hardness_ev 5.412

PM7_Global_Softness_ev 0.18477457501847747

PM7_Chemical_Potential_ev -5.516

PM7_Electronigativity_ev 5.516

PM7_Back_Donation_Energy_ev -1.353

PM7_Electrophilicity_ev 2.8109992609017

OPENEYE_Name 2-oxoethanesulfonic acid

SMILES C(=O)CS(=O)(=O)O

Canonical_SMILES O=CCS(=O)(=O)O

InChI 1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/f/h4H

InChI_3D 1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,6,4,5,7/E:(5,6)/CRV:7.6/rA:11nCCOOOOSHHHH/rB:s1;d1;;;;s2d4d5s6;s1;s2;s2;s6;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-3.0311,0;

Duplicates ChEBI17717

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17717.sdf

Formula	C₂H₄O₄S
MW	124.11
InChIKey	JTJIXCMSHWPJJE-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.6
logP	0.1539
PSA	79.82
MR	22.4638
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.89588
PM7_Total_Energy_ev	-1657.35078
PM7_Electronic_Energy_ev	-5887.39971
PM7_Dipole_Debye	5.46488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	129.24
PM7_COSMO_Volue_cubic_ang	119.48
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	10.824
PM7_Global_Hardness_ev	5.412
PM7_Global_Softness_ev	0.18477457501847747
PM7_Chemical_Potential_ev	-5.516
PM7_Electronigativity_ev	5.516
PM7_Back_Donation_Energy_ev	-1.353
PM7_Electrophilicity_ev	2.8109992609017
OPENEYE_Name	2-oxoethanesulfonic acid
SMILES	C(=O)CS(=O)(=O)O
Canonical_SMILES	O=CCS(=O)(=O)O
InChI	1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/f/h4H
InChI_3D	1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,6,4,5,7/E:(5,6)/CRV:7.6/rA:11nCCOOOOSHHHH/rB:s1;d1;;;;s2d4d5s6;s1;s2;s2;s6;/rC:;-.5,-.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.25,-3.0311,0;
Duplicates	ChEBI17717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17717.sdf