CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15987 (5320)

Formula O₆S₃

MW 192.18

InChIKey KRURGYOKPVLRHQ-GFNJNOLXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 1

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 -3.64

logP 1.4868

PSA 150.8

MR 30.7766

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.85566

PM7_Total_Energy_ev -2303.22106

PM7_Electronic_Energy_ev -8517.99163

PM7_Dipole_Debye 1.26206

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.805

PM7_LUMO_Energy_ev 6.186

PM7_COSMO_Area_square_ang 153.46

PM7_COSMO_Volue_cubic_ang 151.62

PM7_Electron_Affinity_ev -6.186

PM7_Ionization_Energy_ev 1.805

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev 2.1905

PM7_Electronigativity_ev -2.1905

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 0.6004618007758729

OPENEYE_Name BLAH

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

Canonical_SMILES OS(=O)(=O)SS(=O)(=O)O

InChI 1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S3/q-2

InChI_3D 1S/H2O6S3/c1-8(2,3)7-9(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/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:m/E:m/CRV:8.6,9.6/rA:9nO-O-OOOOSSS/rB:;;;;;;s1d3d4s7;s2d5d6s7;/rC:;4,0,0;1,1,0;1,-1,0;3,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;

Duplicates ChEBI15987

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15987.sdf

Formula	O₆S₃
MW	192.18
InChIKey	KRURGYOKPVLRHQ-GFNJNOLXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	1
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	-3.64
logP	1.4868
PSA	150.8
MR	30.7766
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.85566
PM7_Total_Energy_ev	-2303.22106
PM7_Electronic_Energy_ev	-8517.99163
PM7_Dipole_Debye	1.26206
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.805
PM7_LUMO_Energy_ev	6.186
PM7_COSMO_Area_square_ang	153.46
PM7_COSMO_Volue_cubic_ang	151.62
PM7_Electron_Affinity_ev	-6.186
PM7_Ionization_Energy_ev	1.805
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	2.1905
PM7_Electronigativity_ev	-2.1905
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	0.6004618007758729
OPENEYE_Name	BLAH
SMILES	[O-]S(=O)(=O)SS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)SS(=O)(=O)O
InChI	1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S3/q-2
InChI_3D	1S/H2O6S3/c1-8(2,3)7-9(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/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:m/E:m/CRV:8.6,9.6/rA:9nO-O-OOOOSSS/rB:;;;;;;s1d3d4s7;s2d5d6s7;/rC:;4,0,0;1,1,0;1,-1,0;3,-1,0;3,1,0;2,0,0;1,0,0;3,0,0;
Duplicates	ChEBI15987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15987.sdf