CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33483 (10565)

Formula HO₆S₃

MW 193.18

InChIKey KRURGYOKPVLRHQ-WEUVSDPFNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP 1.4868

PSA 150.8

MR 30.7766

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.79685

PM7_Total_Energy_ev -2317.58667

PM7_Electronic_Energy_ev -8832.57566

PM7_Dipole_Debye 6.13076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.37

PM7_LUMO_Energy_ev 1.488

PM7_COSMO_Area_square_ang 154.39

PM7_COSMO_Volue_cubic_ang 152.85

PM7_Electron_Affinity_ev -1.488

PM7_Ionization_Energy_ev 6.37

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -2.441

PM7_Electronigativity_ev 2.441

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 0.7582694069737846

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-1/fHO6S3/h1H/q-1

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:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:6,4,5,1,2,3,7,9,8/E:(2,3)(4,5,6)/CRV:8.6,9.6/rA:10nO-OOOOOSSSH/rB:;;;;;;s1d2d3s7;d4d5s6s7;s6;/rC:;1,1,0;1,-1,0;3,1,0;3,-1,0;4,0,0;2,0,0;1,0,0;3,0,0;4.25,.433,0;

Duplicates ChEBI33483

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33483.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33483.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33483.sdf

Formula	HO₆S₃
MW	193.18
InChIKey	KRURGYOKPVLRHQ-WEUVSDPFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	1.4868
PSA	150.8
MR	30.7766
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.79685
PM7_Total_Energy_ev	-2317.58667
PM7_Electronic_Energy_ev	-8832.57566
PM7_Dipole_Debye	6.13076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.37
PM7_LUMO_Energy_ev	1.488
PM7_COSMO_Area_square_ang	154.39
PM7_COSMO_Volue_cubic_ang	152.85
PM7_Electron_Affinity_ev	-1.488
PM7_Ionization_Energy_ev	6.37
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-2.441
PM7_Electronigativity_ev	2.441
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	0.7582694069737846
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-1/fHO6S3/h1H/q-1
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:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:6,4,5,1,2,3,7,9,8/E:(2,3)(4,5,6)/CRV:8.6,9.6/rA:10nO-OOOOOSSSH/rB:;;;;;;s1d2d3s7;d4d5s6s7;s6;/rC:;1,1,0;1,-1,0;3,1,0;3,-1,0;4,0,0;2,0,0;1,0,0;3,0,0;4.25,.433,0;
Duplicates	ChEBI33483
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33483.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33483.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33483.sdf