CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29210 (8611)

Formula H₂O₆S₃

MW 194.19

InChIKey KRURGYOKPVLRHQ-NYUAWSQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 1.4868

PSA 150.8

MR 30.7766

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.87895

PM7_Total_Energy_ev -2328.18553

PM7_Electronic_Energy_ev -9043.26898

PM7_Dipole_Debye 3.93734

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.117

PM7_COSMO_Area_square_ang 158.5

PM7_COSMO_Volue_cubic_ang 156.59

PM7_Electron_Affinity_ev 3.117

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -7.0575

PM7_Electronigativity_ev 7.0575

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 6.3200490102778835

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)/f/h1,4H

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:1,2,5,3,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9/E:(1,4)(2,3,5,6)(8,9)/CRV:8.6,9.6/rA:11nOOOOOOSSSHH/rB:;;;;;;d1d2s5s7;d3d4s6s7;s5;s6;/rC:;2,0,0;2,-2,0;0,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;

Duplicates ChEBI29210

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29210.sdf

Formula	H₂O₆S₃
MW	194.19
InChIKey	KRURGYOKPVLRHQ-NYUAWSQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	1.4868
PSA	150.8
MR	30.7766
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.87895
PM7_Total_Energy_ev	-2328.18553
PM7_Electronic_Energy_ev	-9043.26898
PM7_Dipole_Debye	3.93734
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.117
PM7_COSMO_Area_square_ang	158.5
PM7_COSMO_Volue_cubic_ang	156.59
PM7_Electron_Affinity_ev	3.117
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-7.0575
PM7_Electronigativity_ev	7.0575
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	6.3200490102778835
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)/f/h1,4H
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:1,2,5,3,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9/E:(1,4)(2,3,5,6)(8,9)/CRV:8.6,9.6/rA:11nOOOOOOSSSHH/rB:;;;;;;d1d2s5s7;d3d4s6s7;s5;s6;/rC:;2,0,0;2,-2,0;0,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;
Duplicates	ChEBI29210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29210.sdf