CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33487_s0 (10567)

Formula HO₄S₂

MW 129.13

InChIKey GRWZHXKQBITJKP-BXKDDXRHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.73

logP 1.0762

PSA 113.02

MR 21.8126

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.7112

PM7_Total_Energy_ev -1548.73334

PM7_Electronic_Energy_ev -4705.91927

PM7_Dipole_Debye 1.12519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.05

PM7_LUMO_Energy_ev 4.895

PM7_COSMO_Area_square_ang 117.41

PM7_COSMO_Volue_cubic_ang 105.73

PM7_Electron_Affinity_ev -4.895

PM7_Ionization_Energy_ev 3.05

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev 0.9225

PM7_Electronigativity_ev -0.9225

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 0.10711217747010698

OPENEYE_Name BLAH

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

Canonical_SMILES O[S@](=O)[S@@](=O)O

InChI 1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1/fHO4S2/h1H/q-1

InChI_3D 1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/gE:(1,2)/F:4,3,1,2,6,5/E:(3,4)/rA:7cO-OOOSSH/rB:;;;s1d2;d3s4s5;s4;/rC:;1.5,-.866,0;1,1.7321,0;2.5,.866,0;1,0,0;1.5,.866,0;2.75,1.299,0;

Duplicates ChEBI33487_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33487_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33487_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33487_s0.sdf

Formula	HO₄S₂
MW	129.13
InChIKey	GRWZHXKQBITJKP-BXKDDXRHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.73
logP	1.0762
PSA	113.02
MR	21.8126
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.7112
PM7_Total_Energy_ev	-1548.73334
PM7_Electronic_Energy_ev	-4705.91927
PM7_Dipole_Debye	1.12519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.05
PM7_LUMO_Energy_ev	4.895
PM7_COSMO_Area_square_ang	117.41
PM7_COSMO_Volue_cubic_ang	105.73
PM7_Electron_Affinity_ev	-4.895
PM7_Ionization_Energy_ev	3.05
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	0.9225
PM7_Electronigativity_ev	-0.9225
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	0.10711217747010698
OPENEYE_Name	BLAH
SMILES	[O-]S(=O)S(=O)O
Canonical_SMILES	O[S@](=O)[S@@](=O)O
InChI	1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1/fHO4S2/h1H/q-1
InChI_3D	1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/gE:(1,2)/F:4,3,1,2,6,5/E:(3,4)/rA:7cO-OOOSSH/rB:;;;s1d2;d3s4s5;s4;/rC:;1.5,-.866,0;1,1.7321,0;2.5,.866,0;1,0,0;1.5,.866,0;2.75,1.299,0;
Duplicates	ChEBI33487_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33487_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33487_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33487_s0.sdf