CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33113 (10498)

Formula HO₆S₄

MW 225.24

InChIKey HPQYKCJIWQFJMS-YYGDHGRFNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 2.135

PSA 176.1

MR 38.3676

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.55199

PM7_Total_Energy_ev -2494.16339

PM7_Electronic_Energy_ev -10161.0533

PM7_Dipole_Debye 7.12028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.651

PM7_LUMO_Energy_ev 1.597

PM7_COSMO_Area_square_ang 172.48

PM7_COSMO_Volue_cubic_ang 181.02

PM7_Electron_Affinity_ev -1.597

PM7_Ionization_Energy_ev 5.651

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -2.027

PM7_Electronigativity_ev 2.027

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 0.5668776214128035

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)/p-1/fHO6S4/h1H/q-1

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:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:6,4,5,1,2,3,8,7,10,9/E:(2,3)(4,5,6)/CRV:9.6,10.6/rA:11nO-OOOOOSSSSH/rB:;;;;;;s7;s1d2d3s7;d4d5s6s8;s6;/rC:;1,1,0;1,-1,0;3.5,.134,0;3.5,-1.866,0;4.5,-.866,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;4.75,-.433,0;

Duplicates ChEBI33113

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33113.sdf

Formula	HO₆S₄
MW	225.24
InChIKey	HPQYKCJIWQFJMS-YYGDHGRFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	2.135
PSA	176.1
MR	38.3676
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.55199
PM7_Total_Energy_ev	-2494.16339
PM7_Electronic_Energy_ev	-10161.0533
PM7_Dipole_Debye	7.12028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.651
PM7_LUMO_Energy_ev	1.597
PM7_COSMO_Area_square_ang	172.48
PM7_COSMO_Volue_cubic_ang	181.02
PM7_Electron_Affinity_ev	-1.597
PM7_Ionization_Energy_ev	5.651
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-2.027
PM7_Electronigativity_ev	2.027
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	0.5668776214128035
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)/p-1/fHO6S4/h1H/q-1
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:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:6,4,5,1,2,3,8,7,10,9/E:(2,3)(4,5,6)/CRV:9.6,10.6/rA:11nO-OOOOOSSSSH/rB:;;;;;;s7;s1d2d3s7;d4d5s6s8;s6;/rC:;1,1,0;1,-1,0;3.5,.134,0;3.5,-1.866,0;4.5,-.866,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;4.75,-.433,0;
Duplicates	ChEBI33113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33113.sdf