CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3759_m1 (1494)

Formula HO₄S

MW 97.07

InChIKey QAOWNCQODCNURD-BNPOUKELNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.97

logP 0.428

PSA 82.98

MR 14.2216

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.38065

PM7_Total_Energy_ev -1373.76445

PM7_Electronic_Energy_ev -3847.49002

PM7_Dipole_Debye 2.3255

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.821

PM7_LUMO_Energy_ev 6.919

PM7_COSMO_Area_square_ang 94.92

PM7_COSMO_Volue_cubic_ang 78.02

PM7_Electron_Affinity_ev -6.919

PM7_Ionization_Energy_ev 5.821

PM7_Energy_Gap_ev 12.74

PM7_Global_Hardness_ev 6.37

PM7_Global_Softness_ev 0.15698587127158556

PM7_Chemical_Potential_ev 0.549

PM7_Electronigativity_ev -0.549

PM7_Back_Donation_Energy_ev -1.5925

PM7_Electrophilicity_ev 0.023657849293563578

OPENEYE_Name hydrogen sulfate

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

Canonical_SMILES OS(=O)(=O)O

InChI 1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4S/h1H/q-1

InChI_3D 1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:4,1,2,3,5/E:(2,3,4)/CRV:5.6/rA:6nO-OOOSH/rB:;;;s1d2d3s4;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;2.25,.433,0;

Duplicates ChEBI3759_m1;ChEBI29407_s0;ChEBI45696;ChEBI85977_m2;ChEBI88173_m2;ChEBI147419_m4

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3759_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3759_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3759_m1.sdf

Formula	HO₄S
MW	97.07
InChIKey	QAOWNCQODCNURD-BNPOUKELNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.97
logP	0.428
PSA	82.98
MR	14.2216
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.38065
PM7_Total_Energy_ev	-1373.76445
PM7_Electronic_Energy_ev	-3847.49002
PM7_Dipole_Debye	2.3255
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.821
PM7_LUMO_Energy_ev	6.919
PM7_COSMO_Area_square_ang	94.92
PM7_COSMO_Volue_cubic_ang	78.02
PM7_Electron_Affinity_ev	-6.919
PM7_Ionization_Energy_ev	5.821
PM7_Energy_Gap_ev	12.74
PM7_Global_Hardness_ev	6.37
PM7_Global_Softness_ev	0.15698587127158556
PM7_Chemical_Potential_ev	0.549
PM7_Electronigativity_ev	-0.549
PM7_Back_Donation_Energy_ev	-1.5925
PM7_Electrophilicity_ev	0.023657849293563578
OPENEYE_Name	hydrogen sulfate
SMILES	[O-]S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)O
InChI	1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4S/h1H/q-1
InChI_3D	1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:4,1,2,3,5/E:(2,3,4)/CRV:5.6/rA:6nO-OOOSH/rB:;;;s1d2d3s4;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;2.25,.433,0;
Duplicates	ChEBI3759_m1;ChEBI29407_s0;ChEBI45696;ChEBI85977_m2;ChEBI88173_m2;ChEBI147419_m4
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3759_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3759_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3759_m1.sdf