CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189892 (104004)

Formula C₂H₄O₆S

MW 156.11

InChIKey KHEDIYCQDPMFKF-URFANOEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -0.0288

PSA 109.28

MR 25.1206

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.04285

PM7_Total_Energy_ev -2248.26395

PM7_Electronic_Energy_ev -8722.3797

PM7_Dipole_Debye 2.21866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.551

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 154.42

PM7_COSMO_Volue_cubic_ang 142.23

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 11.551

PM7_Energy_Gap_ev 10.877

PM7_Global_Hardness_ev 5.4385

PM7_Global_Softness_ev 0.18387423002666176

PM7_Chemical_Potential_ev -6.1125

PM7_Electronigativity_ev 6.1125

PM7_Back_Donation_Energy_ev -1.359625

PM7_Electrophilicity_ev 3.435014824859796

OPENEYE_Name 2-sulfooxyacetic acid

SMILES C(=O)(COS(=O)(=O)O)O

Canonical_SMILES OC(=O)COS(=O)(=O)O

InChI 1/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H

InChI_3D 1S/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,9/E:(3,4)(5,6,7)/F:2,1,6,3,7,4,5,8,9/E:(6,7)/CRV:9.6/rA:13nCCOOOOOOSHHHH/rB:s1;d1;;;s1;;s2;d4d5s7s8;s2;s2;s6;s7;/rC:;-.5,-.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1.75,-3.8971,0;

Duplicates ChEBI189892

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189892.sdf

Formula	C₂H₄O₆S
MW	156.11
InChIKey	KHEDIYCQDPMFKF-URFANOEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-0.0288
PSA	109.28
MR	25.1206
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.04285
PM7_Total_Energy_ev	-2248.26395
PM7_Electronic_Energy_ev	-8722.3797
PM7_Dipole_Debye	2.21866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.551
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	154.42
PM7_COSMO_Volue_cubic_ang	142.23
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	11.551
PM7_Energy_Gap_ev	10.877
PM7_Global_Hardness_ev	5.4385
PM7_Global_Softness_ev	0.18387423002666176
PM7_Chemical_Potential_ev	-6.1125
PM7_Electronigativity_ev	6.1125
PM7_Back_Donation_Energy_ev	-1.359625
PM7_Electrophilicity_ev	3.435014824859796
OPENEYE_Name	2-sulfooxyacetic acid
SMILES	C(=O)(COS(=O)(=O)O)O
Canonical_SMILES	OC(=O)COS(=O)(=O)O
InChI	1/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H
InChI_3D	1S/C2H4O6S/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H,5,6,7)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,9/E:(3,4)(5,6,7)/F:2,1,6,3,7,4,5,8,9/E:(6,7)/CRV:9.6/rA:13nCCOOOOOOSHHHH/rB:s1;d1;;;s1;;s2;d4d5s7s8;s2;s2;s6;s7;/rC:;-.5,-.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-1.75,-3.8971,0;
Duplicates	ChEBI189892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189892.sdf