CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42160_s0 (13099)

Formula O₄S₂

MW 128.12

InChIKey GRWZHXKQBITJKP-QYTSKQHBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -5.4

logP 1.0762

PSA 113.02

MR 21.8126

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.40478

PM7_Total_Energy_ev -1531.96042

PM7_Electronic_Energy_ev -4371.26435

PM7_Dipole_Debye 0.00243

PM7_Point_Group C2h

PM7_HOMO_Energy_ev 3.276

PM7_LUMO_Energy_ev 9.745

PM7_COSMO_Area_square_ang 119.73

PM7_COSMO_Volue_cubic_ang 107.17

PM7_Electron_Affinity_ev -9.745

PM7_Ionization_Energy_ev -3.276

PM7_Energy_Gap_ev 6.469

PM7_Global_Hardness_ev 3.2345

PM7_Global_Softness_ev 0.30916679548616477

PM7_Chemical_Potential_ev 6.5105

PM7_Electronigativity_ev -6.5105

PM7_Back_Donation_Energy_ev -0.808625

PM7_Electrophilicity_ev 6.552266231256763

OPENEYE_Name BLAH

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

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

InChI 1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2/fO4S2/q-2

InChI_3D 1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)

AuxInfo 1/1/N:1,3,2,4,5,6/E:(1,2,3,4)(5,6)/gE:(1,2)/F:m/E:m/rA:6cO-O-OOSS/rB:;;;s1d3;s2d4s5;/rC:;2.5,.866,0;1.5,-.866,0;1,1.7321,0;1,0,0;1.5,.866,0;

Duplicates ChEBI42160_s0;ChEBI66870_m3_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42160_s0.sdf

Formula	O₄S₂
MW	128.12
InChIKey	GRWZHXKQBITJKP-QYTSKQHBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-5.4
logP	1.0762
PSA	113.02
MR	21.8126
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.40478
PM7_Total_Energy_ev	-1531.96042
PM7_Electronic_Energy_ev	-4371.26435
PM7_Dipole_Debye	0.00243
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	3.276
PM7_LUMO_Energy_ev	9.745
PM7_COSMO_Area_square_ang	119.73
PM7_COSMO_Volue_cubic_ang	107.17
PM7_Electron_Affinity_ev	-9.745
PM7_Ionization_Energy_ev	-3.276
PM7_Energy_Gap_ev	6.469
PM7_Global_Hardness_ev	3.2345
PM7_Global_Softness_ev	0.30916679548616477
PM7_Chemical_Potential_ev	6.5105
PM7_Electronigativity_ev	-6.5105
PM7_Back_Donation_Energy_ev	-0.808625
PM7_Electrophilicity_ev	6.552266231256763
OPENEYE_Name	BLAH
SMILES	[O-]S(=O)S(=O)[O-]
Canonical_SMILES	O[S@](=O)[S@@](=O)O
InChI	1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2/fO4S2/q-2
InChI_3D	1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
AuxInfo	1/1/N:1,3,2,4,5,6/E:(1,2,3,4)(5,6)/gE:(1,2)/F:m/E:m/rA:6cO-O-OOSS/rB:;;;s1d3;s2d4s5;/rC:;2.5,.866,0;1.5,-.866,0;1,1.7321,0;1,0,0;1.5,.866,0;
Duplicates	ChEBI42160_s0;ChEBI66870_m3_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42160_s0.sdf