CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29929_s0 (8821)

Formula HO₅S

MW 113.06

InChIKey FHHJDRFHHWUPDG-LOSNPKAMNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.22

logP 0.3596

PSA 92.21

MR 15.3066

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.78569

PM7_Total_Energy_ev -1664.83733

PM7_Electronic_Energy_ev -5073.68081

PM7_Dipole_Debye 2.2696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.096

PM7_LUMO_Energy_ev 4.79

PM7_COSMO_Area_square_ang 106.99

PM7_COSMO_Volue_cubic_ang 90.67

PM7_Electron_Affinity_ev -4.79

PM7_Ionization_Energy_ev 4.096

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev 0.347

PM7_Electronigativity_ev -0.347

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 0.013550416385325231

OPENEYE_Name oxido hydrogen 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-1/fHO5S/h1h,2H/q-1

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:1,4,2,3,5,6/E:(3,4)/CRV:6.6/rA:7nO-OOOOSH/rB:;;;s1;d2d3s4s5;s4;/rC:;.634,1.366,0;2.366,.366,0;2,1.7321,0;1,0,0;1.5,.866,0;1.75,2.1651,0;

Duplicates ChEBI29929_s0;ChEBI33524

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29929_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29929_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29929_s0.sdf

Formula	HO₅S
MW	113.06
InChIKey	FHHJDRFHHWUPDG-LOSNPKAMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.22
logP	0.3596
PSA	92.21
MR	15.3066
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.78569
PM7_Total_Energy_ev	-1664.83733
PM7_Electronic_Energy_ev	-5073.68081
PM7_Dipole_Debye	2.2696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.096
PM7_LUMO_Energy_ev	4.79
PM7_COSMO_Area_square_ang	106.99
PM7_COSMO_Volue_cubic_ang	90.67
PM7_Electron_Affinity_ev	-4.79
PM7_Ionization_Energy_ev	4.096
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	0.347
PM7_Electronigativity_ev	-0.347
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	0.013550416385325231
OPENEYE_Name	oxido hydrogen 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-1/fHO5S/h1h,2H/q-1
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:1,4,2,3,5,6/E:(3,4)/CRV:6.6/rA:7nO-OOOOSH/rB:;;;s1;d2d3s4s5;s4;/rC:;.634,1.366,0;2.366,.366,0;2,1.7321,0;1,0,0;1.5,.866,0;1.75,2.1651,0;
Duplicates	ChEBI29929_s0;ChEBI33524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29929_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29929_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29929_s0.sdf