CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33486 (10566)

Formula HO₆S₂

MW 161.12

InChIKey RMGVZKRVHHSUIM-JFQCULAINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.71

logP 0.8386

PSA 125.5

MR 23.1856

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.1083

PM7_Total_Energy_ev -2140.49544

PM7_Electronic_Energy_ev -7544.61382

PM7_Dipole_Debye 1.65816

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.443

PM7_LUMO_Energy_ev 3.228

PM7_COSMO_Area_square_ang 137.08

PM7_COSMO_Volue_cubic_ang 127.86

PM7_Electron_Affinity_ev -3.228

PM7_Ionization_Energy_ev 5.443

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -1.1075

PM7_Electronigativity_ev 1.1075

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 0.14145499365701764

OPENEYE_Name BLAH

SMILES [O-]S(=O)(=O)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)S(=O)(=O)O

InChI 1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S2/h1H/q-1

InChI_3D 1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)/gE:(1,2)/F:6,4,5,1,2,3,8,7/E:(2,3)(4,5,6)/CRV:7.6,8.6/rA:9nO-OOOOOSSH/rB:;;;;;s1d2d3;d4d5s6s7;s6;/rC:;1,1,0;1,-1,0;2,1,0;2,-1,0;3,0,0;1,0,0;2,0,0;3.25,.433,0;

Duplicates ChEBI33486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33486.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33486.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33486.sdf

Formula	HO₆S₂
MW	161.12
InChIKey	RMGVZKRVHHSUIM-JFQCULAINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.71
logP	0.8386
PSA	125.5
MR	23.1856
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.1083
PM7_Total_Energy_ev	-2140.49544
PM7_Electronic_Energy_ev	-7544.61382
PM7_Dipole_Debye	1.65816
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.443
PM7_LUMO_Energy_ev	3.228
PM7_COSMO_Area_square_ang	137.08
PM7_COSMO_Volue_cubic_ang	127.86
PM7_Electron_Affinity_ev	-3.228
PM7_Ionization_Energy_ev	5.443
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-1.1075
PM7_Electronigativity_ev	1.1075
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	0.14145499365701764
OPENEYE_Name	BLAH
SMILES	[O-]S(=O)(=O)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)S(=O)(=O)O
InChI	1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S2/h1H/q-1
InChI_3D	1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6)(7,8)/gE:(1,2)/F:6,4,5,1,2,3,8,7/E:(2,3)(4,5,6)/CRV:7.6,8.6/rA:9nO-OOOOOSSH/rB:;;;;;s1d2d3;d4d5s6s7;s6;/rC:;1,1,0;1,-1,0;2,1,0;2,-1,0;3,0,0;1,0,0;2,0,0;3.25,.433,0;
Duplicates	ChEBI33486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33486.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33486.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33486.sdf