CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29268 (8628)

Formula H₂O₈S₂

MW 194.13

InChIKey JRKICGRDRMAZLK-NYUAWSQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.1

logP 0.7018

PSA 143.96

MR 25.3556

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.93826

PM7_Total_Energy_ev -2739.80141

PM7_Electronic_Energy_ev -11560.70845

PM7_Dipole_Debye 0.78312

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.627

PM7_LUMO_Energy_ev -2.778

PM7_COSMO_Area_square_ang 148.93

PM7_COSMO_Volue_cubic_ang 144.56

PM7_Electron_Affinity_ev 2.778

PM7_Ionization_Energy_ev 12.627

PM7_Energy_Gap_ev 9.849

PM7_Global_Hardness_ev 4.9245

PM7_Global_Softness_ev 0.2030663011473246

PM7_Chemical_Potential_ev -7.7025

PM7_Electronigativity_ev 7.7025

PM7_Back_Donation_Energy_ev -1.231125

PM7_Electrophilicity_ev 6.023810158391715

OPENEYE_Name sulfooxy hydrogen sulfate

SMILES O=S(=O)(O)OOS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)OOS(=O)(=O)O

InChI 1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H

InChI_3D 1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9,10/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:9.6,10.6/rA:12nOOOOOOOOSSHH/rB:;;;;;;s7;d1d2s5s7;d3d4s6s8;s5;s6;/rC:;2,0,0;1.134,-2.5,0;-.866,-2.5,0;1,1,0;.134,-3.5,0;1,-1,0;.134,-1.5,0;1,0,0;.134,-2.5,0;.567,1.25,0;.567,-3.75,0;

Duplicates ChEBI29268

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29268.sdf

Formula	H₂O₈S₂
MW	194.13
InChIKey	JRKICGRDRMAZLK-NYUAWSQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.1
logP	0.7018
PSA	143.96
MR	25.3556
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.93826
PM7_Total_Energy_ev	-2739.80141
PM7_Electronic_Energy_ev	-11560.70845
PM7_Dipole_Debye	0.78312
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.627
PM7_LUMO_Energy_ev	-2.778
PM7_COSMO_Area_square_ang	148.93
PM7_COSMO_Volue_cubic_ang	144.56
PM7_Electron_Affinity_ev	2.778
PM7_Ionization_Energy_ev	12.627
PM7_Energy_Gap_ev	9.849
PM7_Global_Hardness_ev	4.9245
PM7_Global_Softness_ev	0.2030663011473246
PM7_Chemical_Potential_ev	-7.7025
PM7_Electronigativity_ev	7.7025
PM7_Back_Donation_Energy_ev	-1.231125
PM7_Electrophilicity_ev	6.023810158391715
OPENEYE_Name	sulfooxy hydrogen sulfate
SMILES	O=S(=O)(O)OOS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)OOS(=O)(=O)O
InChI	1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H
InChI_3D	1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9,10/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:9.6,10.6/rA:12nOOOOOOOOSSHH/rB:;;;;;;s7;d1d2s5s7;d3d4s6s8;s5;s6;/rC:;2,0,0;1.134,-2.5,0;-.866,-2.5,0;1,1,0;.134,-3.5,0;1,-1,0;.134,-1.5,0;1,0,0;.134,-2.5,0;.567,1.25,0;.567,-3.75,0;
Duplicates	ChEBI29268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29268.sdf