CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29252_s0 (8619)

Formula H₂O₅S₂

MW 146.13

InChIKey WBZKQQHYRPRKNJ-VMHSEWHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.33

logP 0.9574

PSA 119.26

MR 22.4991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.07506

PM7_Total_Energy_ev -1855.74405

PM7_Electronic_Energy_ev -6316.23218

PM7_Dipole_Debye 3.46315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 129.8

PM7_COSMO_Volue_cubic_ang 121.38

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.5315

PM7_Electronigativity_ev 5.5315

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.6120283614685396

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)/f/h1,3H

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

AuxInfo 1/1/N:1,4,2,3,5,6,7/E:(1,2)(3,4,5)/F:4,1,5,2,3,6,7/E:(4,5)/CRV:7.6/rA:9cOOOOOSSHH/rB:;;;;d1s4;d2d3s5s6;s4;s5;/rC:;2.366,-.366,0;.634,-1.366,0;1.5,.866,0;2,-1.7321,0;1,0,0;1.5,-.866,0;1.25,1.299,0;2.5,-1.7321,0;

Duplicates ChEBI29252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29252_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29252_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29252_s0.sdf

Formula	H₂O₅S₂
MW	146.13
InChIKey	WBZKQQHYRPRKNJ-VMHSEWHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.33
logP	0.9574
PSA	119.26
MR	22.4991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.07506
PM7_Total_Energy_ev	-1855.74405
PM7_Electronic_Energy_ev	-6316.23218
PM7_Dipole_Debye	3.46315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	129.8
PM7_COSMO_Volue_cubic_ang	121.38
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.5315
PM7_Electronigativity_ev	5.5315
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.6120283614685396
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)/f/h1,3H
InChI_3D	1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)
AuxInfo	1/1/N:1,4,2,3,5,6,7/E:(1,2)(3,4,5)/F:4,1,5,2,3,6,7/E:(4,5)/CRV:7.6/rA:9cOOOOOSSHH/rB:;;;;d1s4;d2d3s5s6;s4;s5;/rC:;2.366,-.366,0;.634,-1.366,0;1.5,.866,0;2,-1.7321,0;1,0,0;1.5,-.866,0;1.25,1.299,0;2.5,-1.7321,0;
Duplicates	ChEBI29252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29252_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29252_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29252_s0.sdf