CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29267 (8627)

Formula O₈S₂

MW 192.12

InChIKey JRKICGRDRMAZLK-OLQKMPPGNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.87

logP 0.7018

PSA 143.96

MR 25.3556

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.34082

PM7_Total_Energy_ev -2714.42773

PM7_Electronic_Energy_ev -10518.95763

PM7_Dipole_Debye 0.7241

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.777

PM7_LUMO_Energy_ev 7.163

PM7_COSMO_Area_square_ang 158.23

PM7_COSMO_Volue_cubic_ang 147.86

PM7_Electron_Affinity_ev -7.163

PM7_Ionization_Energy_ev 2.777

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev 2.193

PM7_Electronigativity_ev -2.193

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 0.4838278672032193

OPENEYE_Name sulfonatooxy 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)/p-2/fO8S2/q-2

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:1,3,4,2,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/CRV:9.6,10.6/rA:10nO-O-OOOOOOSS/rB:;;;;;;s7;s1d3d4s7;s2d5d6s8;/rC:;4.5,-.866,0;1,1,0;1,-1,0;3.5,-1.866,0;3.5,.134,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;

Duplicates ChEBI29267

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29267.sdf

Formula	O₈S₂
MW	192.12
InChIKey	JRKICGRDRMAZLK-OLQKMPPGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.87
logP	0.7018
PSA	143.96
MR	25.3556
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.34082
PM7_Total_Energy_ev	-2714.42773
PM7_Electronic_Energy_ev	-10518.95763
PM7_Dipole_Debye	0.7241
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.777
PM7_LUMO_Energy_ev	7.163
PM7_COSMO_Area_square_ang	158.23
PM7_COSMO_Volue_cubic_ang	147.86
PM7_Electron_Affinity_ev	-7.163
PM7_Ionization_Energy_ev	2.777
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	2.193
PM7_Electronigativity_ev	-2.193
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	0.4838278672032193
OPENEYE_Name	sulfonatooxy 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)/p-2/fO8S2/q-2
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:1,3,4,2,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/CRV:9.6,10.6/rA:10nO-O-OOOOOOSS/rB:;;;;;;s7;s1d3d4s7;s2d5d6s8;/rC:;4.5,-.866,0;1,1,0;1,-1,0;3.5,-1.866,0;3.5,.134,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;
Duplicates	ChEBI29267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29267.sdf