CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45163 (13496)

Formula O₇S₂

MW 176.12

InChIKey VFNGKCDDZUSWLR-ZPEMRXFFNA-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 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.62

logP 0.7702

PSA 134.73

MR 24.2706

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.29585

PM7_Total_Energy_ev -2422.2313

PM7_Electronic_Energy_ev -9080.37755

PM7_Dipole_Debye 0.5719

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.401

PM7_LUMO_Energy_ev 9.422

PM7_COSMO_Area_square_ang 142.44

PM7_COSMO_Volue_cubic_ang 133.58

PM7_Electron_Affinity_ev -9.422

PM7_Ionization_Energy_ev 2.401

PM7_Energy_Gap_ev 11.823

PM7_Global_Hardness_ev 5.9115

PM7_Global_Softness_ev 0.1691618032648228

PM7_Chemical_Potential_ev 3.5105

PM7_Electronigativity_ev -3.5105

PM7_Back_Donation_Energy_ev -1.477875

PM7_Electrophilicity_ev 1.042342066311427

OPENEYE_Name sulfonato sulfate

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

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

InChI 1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO7S2/q-2

InChI_3D 1S/H2O7S2/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-OOOOOSS/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 ChEBI45163

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45163.sdf

Formula	O₇S₂
MW	176.12
InChIKey	VFNGKCDDZUSWLR-ZPEMRXFFNA-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	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.62
logP	0.7702
PSA	134.73
MR	24.2706
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.29585
PM7_Total_Energy_ev	-2422.2313
PM7_Electronic_Energy_ev	-9080.37755
PM7_Dipole_Debye	0.5719
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.401
PM7_LUMO_Energy_ev	9.422
PM7_COSMO_Area_square_ang	142.44
PM7_COSMO_Volue_cubic_ang	133.58
PM7_Electron_Affinity_ev	-9.422
PM7_Ionization_Energy_ev	2.401
PM7_Energy_Gap_ev	11.823
PM7_Global_Hardness_ev	5.9115
PM7_Global_Softness_ev	0.1691618032648228
PM7_Chemical_Potential_ev	3.5105
PM7_Electronigativity_ev	-3.5105
PM7_Back_Donation_Energy_ev	-1.477875
PM7_Electrophilicity_ev	1.042342066311427
OPENEYE_Name	sulfonato sulfate
SMILES	[O-]S(=O)(=O)OS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)OS(=O)(=O)O
InChI	1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO7S2/q-2
InChI_3D	1S/H2O7S2/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-OOOOOSS/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	ChEBI45163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45163.sdf