CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29208 (8610)

Formula H₂O₆S₂

MW 162.13

InChIKey RMGVZKRVHHSUIM-NYUAWSQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP 0.8386

PSA 125.5

MR 23.1856

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.72363

PM7_Total_Energy_ev -2151.22906

PM7_Electronic_Energy_ev -7775.25659

PM7_Dipole_Debye 1.91692

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev -2.249

PM7_COSMO_Area_square_ang 140.82

PM7_COSMO_Volue_cubic_ang 134.04

PM7_Electron_Affinity_ev 2.249

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -6.625

PM7_Electronigativity_ev 6.625

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 5.014925159963437

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)/f/h1,4H

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:1,2,5,3,4,6,7,8/E:(1,2,3,4,5,6)(7,8)/gE:(1,2)/F:5,1,2,6,3,4,7,8/E:(1,4)(2,3,5,6)(7,8)/CRV:7.6,8.6/rA:10nOOOOOOSSHH/rB:;;;;;d1d2s5;d3d4s6s7;s5;s6;/rC:;2,0,0;2,-1,0;0,-1,0;1,1,0;1,-2,0;1,0,0;1,-1,0;.567,1.25,0;1.433,-2.25,0;

Duplicates ChEBI29208

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29208.sdf

Formula	H₂O₆S₂
MW	162.13
InChIKey	RMGVZKRVHHSUIM-NYUAWSQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	0.8386
PSA	125.5
MR	23.1856
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.72363
PM7_Total_Energy_ev	-2151.22906
PM7_Electronic_Energy_ev	-7775.25659
PM7_Dipole_Debye	1.91692
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	-2.249
PM7_COSMO_Area_square_ang	140.82
PM7_COSMO_Volue_cubic_ang	134.04
PM7_Electron_Affinity_ev	2.249
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-6.625
PM7_Electronigativity_ev	6.625
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	5.014925159963437
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)/f/h1,4H
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:1,2,5,3,4,6,7,8/E:(1,2,3,4,5,6)(7,8)/gE:(1,2)/F:5,1,2,6,3,4,7,8/E:(1,4)(2,3,5,6)(7,8)/CRV:7.6,8.6/rA:10nOOOOOOSSHH/rB:;;;;;d1d2s5;d3d4s6s7;s5;s6;/rC:;2,0,0;2,-1,0;0,-1,0;1,1,0;1,-2,0;1,0,0;1,-1,0;.567,1.25,0;1.433,-2.25,0;
Duplicates	ChEBI29208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29208.sdf