CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1157 (280)

Formula C₂H₆O₄S

MW 126.13

InChIKey SUMDYPCJJOFFON-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -0.0527

PSA 82.98

MR 23.4256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.83329

PM7_Total_Energy_ev -1684.73426

PM7_Electronic_Energy_ev -6265.10837

PM7_Dipole_Debye 3.56808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.943

PM7_LUMO_Energy_ev 0.546

PM7_COSMO_Area_square_ang 136.28

PM7_COSMO_Volue_cubic_ang 126.77

PM7_Electron_Affinity_ev -0.546

PM7_Ionization_Energy_ev 10.943

PM7_Energy_Gap_ev 11.489

PM7_Global_Hardness_ev 5.7445

PM7_Global_Softness_ev 0.17407955435634084

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -1.436125

PM7_Electrophilicity_ev 2.3521979502132475

OPENEYE_Name 2-hydroxyethanesulfonic acid

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

Canonical_SMILES OCCS(=O)(=O)O

InChI 1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/f/h4H

InChI_3D 1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

AuxInfo 1/1/N:1,2,5,3,4,6,7/E:(4,5,6)/F:1,2,5,6,3,4,7/E:(5,6)/CRV:7.6/rA:13nCCOOOOSHHHHHH/rB:s1;;;s1;;s2d3d4s6;s1;s1;s2;s2;s5;s6;/rC:;1,0,0;2,1,0;2,-1,0;-1,0,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;

Duplicates ChEBI1157;ChEBI7977_m2;ChEBI7977_m3;ChEBI87175_m1;ChEBI87175_m3

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1157.sdf

Formula	C₂H₆O₄S
MW	126.13
InChIKey	SUMDYPCJJOFFON-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-0.0527
PSA	82.98
MR	23.4256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.83329
PM7_Total_Energy_ev	-1684.73426
PM7_Electronic_Energy_ev	-6265.10837
PM7_Dipole_Debye	3.56808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.943
PM7_LUMO_Energy_ev	0.546
PM7_COSMO_Area_square_ang	136.28
PM7_COSMO_Volue_cubic_ang	126.77
PM7_Electron_Affinity_ev	-0.546
PM7_Ionization_Energy_ev	10.943
PM7_Energy_Gap_ev	11.489
PM7_Global_Hardness_ev	5.7445
PM7_Global_Softness_ev	0.17407955435634084
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-1.436125
PM7_Electrophilicity_ev	2.3521979502132475
OPENEYE_Name	2-hydroxyethanesulfonic acid
SMILES	C(CS(=O)(=O)O)O
Canonical_SMILES	OCCS(=O)(=O)O
InChI	1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/f/h4H
InChI_3D	1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
AuxInfo	1/1/N:1,2,5,3,4,6,7/E:(4,5,6)/F:1,2,5,6,3,4,7/E:(5,6)/CRV:7.6/rA:13nCCOOOOSHHHHHH/rB:s1;;;s1;;s2d3d4s6;s1;s1;s2;s2;s5;s6;/rC:;1,0,0;2,1,0;2,-1,0;-1,0,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;3.25,.433,0;
Duplicates	ChEBI1157;ChEBI7977_m2;ChEBI7977_m3;ChEBI87175_m1;ChEBI87175_m3
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1157.sdf