CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29251_s0 (8618)

Formula O₅S₂

MW 144.12

InChIKey WBZKQQHYRPRKNJ-BOSNYIMFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.89

logP 0.9574

PSA 119.26

MR 22.4991

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.38659

PM7_Total_Energy_ev -1828.54344

PM7_Electronic_Energy_ev -5725.32219

PM7_Dipole_Debye 1.41338

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 2.205

PM7_LUMO_Energy_ev 9.181

PM7_COSMO_Area_square_ang 129.11

PM7_COSMO_Volue_cubic_ang 117.79

PM7_Electron_Affinity_ev -9.181

PM7_Ionization_Energy_ev -2.205

PM7_Energy_Gap_ev 6.976

PM7_Global_Hardness_ev 3.488

PM7_Global_Softness_ev 0.286697247706422

PM7_Chemical_Potential_ev 5.693

PM7_Electronigativity_ev -5.693

PM7_Back_Donation_Energy_ev -0.872

PM7_Electrophilicity_ev 4.645964592889908

OPENEYE_Name BLAH

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

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

InChI 1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2

InChI_3D 1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)

AuxInfo 1/1/N:1,3,2,4,5,6,7/E:(1,2)(3,4,5)/F:m/E:m/CRV:7.6/rA:7cO-O-OOOSS/rB:;;;;s1d3;s2d4d5s6;/rC:;2,1.7321,0;1.5,-.866,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;

Duplicates ChEBI29251_s0;ChEBI114786_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29251_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29251_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29251_s0.sdf

Formula	O₅S₂
MW	144.12
InChIKey	WBZKQQHYRPRKNJ-BOSNYIMFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.89
logP	0.9574
PSA	119.26
MR	22.4991
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.38659
PM7_Total_Energy_ev	-1828.54344
PM7_Electronic_Energy_ev	-5725.32219
PM7_Dipole_Debye	1.41338
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	2.205
PM7_LUMO_Energy_ev	9.181
PM7_COSMO_Area_square_ang	129.11
PM7_COSMO_Volue_cubic_ang	117.79
PM7_Electron_Affinity_ev	-9.181
PM7_Ionization_Energy_ev	-2.205
PM7_Energy_Gap_ev	6.976
PM7_Global_Hardness_ev	3.488
PM7_Global_Softness_ev	0.286697247706422
PM7_Chemical_Potential_ev	5.693
PM7_Electronigativity_ev	-5.693
PM7_Back_Donation_Energy_ev	-0.872
PM7_Electrophilicity_ev	4.645964592889908
OPENEYE_Name	BLAH
SMILES	[O-]S(=O)S(=O)(=O)[O-]
Canonical_SMILES	O[S@@](=O)S(=O)(=O)O
InChI	1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2
InChI_3D	1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)
AuxInfo	1/1/N:1,3,2,4,5,6,7/E:(1,2)(3,4,5)/F:m/E:m/CRV:7.6/rA:7cO-O-OOOSS/rB:;;;;s1d3;s2d4d5s6;/rC:;2,1.7321,0;1.5,-.866,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;
Duplicates	ChEBI29251_s0;ChEBI114786_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29251_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29251_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29251_s0.sdf