CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29288 (8640)

Formula O₅S

MW 112.06

InChIKey FHHJDRFHHWUPDG-BYCZMVQZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.88

logP 0.3596

PSA 92.21

MR 15.3066

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.77609

PM7_Total_Energy_ev -1648.32316

PM7_Electronic_Energy_ev -4809.14472

PM7_Dipole_Debye 3.68503

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 1.854

PM7_LUMO_Energy_ev 11.213

PM7_COSMO_Area_square_ang 107.92

PM7_COSMO_Volue_cubic_ang 91.7

PM7_Electron_Affinity_ev -11.213

PM7_Ionization_Energy_ev -1.854

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev 6.5335

PM7_Electronigativity_ev -6.5335

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 4.561023854044236

OPENEYE_Name oxido sulfate

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

Canonical_SMILES OOS(=O)(=O)O

InChI 1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2/fO5S/h1h/q-2

InChI_3D 1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:m/E:m/CRV:6.6/rA:6nO-O-OOOS/rB:;;;s1;s2d3d4s5;/rC:;2,1.7321,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;

Duplicates ChEBI29288

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29288.sdf

Formula	O₅S
MW	112.06
InChIKey	FHHJDRFHHWUPDG-BYCZMVQZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.88
logP	0.3596
PSA	92.21
MR	15.3066
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.77609
PM7_Total_Energy_ev	-1648.32316
PM7_Electronic_Energy_ev	-4809.14472
PM7_Dipole_Debye	3.68503
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	1.854
PM7_LUMO_Energy_ev	11.213
PM7_COSMO_Area_square_ang	107.92
PM7_COSMO_Volue_cubic_ang	91.7
PM7_Electron_Affinity_ev	-11.213
PM7_Ionization_Energy_ev	-1.854
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	6.5335
PM7_Electronigativity_ev	-6.5335
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	4.561023854044236
OPENEYE_Name	oxido sulfate
SMILES	[O-]OS(=O)(=O)[O-]
Canonical_SMILES	OOS(=O)(=O)O
InChI	1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2/fO5S/h1h/q-2
InChI_3D	1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:m/E:m/CRV:6.6/rA:6nO-O-OOOS/rB:;;;s1;s2d3d4s5;/rC:;2,1.7321,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;
Duplicates	ChEBI29288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29288.sdf