CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15226 (4885)

Formula O₆S₄

MW 224.24

InChIKey HPQYKCJIWQFJMS-HIIIMFGJNA-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 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 2.135

PSA 176.1

MR 38.3676

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.03151

PM7_Total_Energy_ev -2480.46815

PM7_Electronic_Energy_ev -9559.12419

PM7_Dipole_Debye 1.9295

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.623

PM7_LUMO_Energy_ev 5.753

PM7_COSMO_Area_square_ang 177.14

PM7_COSMO_Volue_cubic_ang 181.54

PM7_Electron_Affinity_ev -5.753

PM7_Ionization_Energy_ev 1.623

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev 2.065

PM7_Electronigativity_ev -2.065

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 0.5781216106290672

OPENEYE_Name BLAH

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

Canonical_SMILES OS(=O)(=O)SSS(=O)(=O)O

InChI 1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S4/q-2

InChI_3D 1S/H2O6S4/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-OOOOSSSS/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 ChEBI15226;ChEBI29404;ChEBI86466_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15226.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15226.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15226.sdf

Formula	O₆S₄
MW	224.24
InChIKey	HPQYKCJIWQFJMS-HIIIMFGJNA-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	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	2.135
PSA	176.1
MR	38.3676
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.03151
PM7_Total_Energy_ev	-2480.46815
PM7_Electronic_Energy_ev	-9559.12419
PM7_Dipole_Debye	1.9295
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.623
PM7_LUMO_Energy_ev	5.753
PM7_COSMO_Area_square_ang	177.14
PM7_COSMO_Volue_cubic_ang	181.54
PM7_Electron_Affinity_ev	-5.753
PM7_Ionization_Energy_ev	1.623
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	2.065
PM7_Electronigativity_ev	-2.065
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	0.5781216106290672
OPENEYE_Name	BLAH
SMILES	[O-]S(=O)(=O)SSS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)SSS(=O)(=O)O
InChI	1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S4/q-2
InChI_3D	1S/H2O6S4/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-OOOOSSSS/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	ChEBI15226;ChEBI29404;ChEBI86466_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15226.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15226.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15226.sdf