CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16853 (5953)

Formula H₂O₆S₄

MW 226.25

InChIKey HPQYKCJIWQFJMS-NYUAWSQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 2.135

PSA 176.1

MR 38.3676

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.314

PM7_Total_Energy_ev -2504.83413

PM7_Electronic_Energy_ev -10401.56662

PM7_Dipole_Debye 1.95067

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -2.697

PM7_COSMO_Area_square_ang 176.47

PM7_COSMO_Volue_cubic_ang 185.08

PM7_Electron_Affinity_ev 2.697

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -6.3385

PM7_Electronigativity_ev 6.3385

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 5.516488020046684

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)/f/h1,4H

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:1,2,5,3,4,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9,10/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:9.6,10.6/rA:12nOOOOOOSSSSHH/rB:;;;;;;s7;d1d2s5s7;d3d4s6s8;s5;s6;/rC:;2,0,0;1.134,-2.5,0;-.866,-2.5,0;1,1,0;.134,-3.5,0;1,-1,0;.134,-1.5,0;1,0,0;.134,-2.5,0;.567,1.25,0;.567,-3.75,0;

Duplicates ChEBI16853

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16853.sdf

Formula	H₂O₆S₄
MW	226.25
InChIKey	HPQYKCJIWQFJMS-NYUAWSQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	2.135
PSA	176.1
MR	38.3676
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.314
PM7_Total_Energy_ev	-2504.83413
PM7_Electronic_Energy_ev	-10401.56662
PM7_Dipole_Debye	1.95067
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-2.697
PM7_COSMO_Area_square_ang	176.47
PM7_COSMO_Volue_cubic_ang	185.08
PM7_Electron_Affinity_ev	2.697
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-6.3385
PM7_Electronigativity_ev	6.3385
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	5.516488020046684
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)/f/h1,4H
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:1,2,5,3,4,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9,10/E:(1,4)(2,3,5,6)(7,8)(9,10)/CRV:9.6,10.6/rA:12nOOOOOOSSSSHH/rB:;;;;;;s7;d1d2s5s7;d3d4s6s8;s5;s6;/rC:;2,0,0;1.134,-2.5,0;-.866,-2.5,0;1,1,0;.134,-3.5,0;1,-1,0;.134,-1.5,0;1,0,0;.134,-2.5,0;.567,1.25,0;.567,-3.75,0;
Duplicates	ChEBI16853
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16853.sdf