CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29286 (8639)

Formula H₂O₅S

MW 114.07

InChIKey FHHJDRFHHWUPDG-QEZKKOIZNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP 0.3596

PSA 92.21

MR 15.3066

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.09739

PM7_Total_Energy_ev -1677.1547

PM7_Electronic_Energy_ev -5260.50835

PM7_Dipole_Debye 2.38487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.735

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 111.62

PM7_COSMO_Volue_cubic_ang 95.95

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 11.735

PM7_Energy_Gap_ev 10.333

PM7_Global_Hardness_ev 5.1665

PM7_Global_Softness_ev 0.19355463079454177

PM7_Chemical_Potential_ev -6.5685

PM7_Electronigativity_ev 6.5685

PM7_Back_Donation_Energy_ev -1.291625

PM7_Electrophilicity_ev 4.1754758782541375

OPENEYE_Name hydroxy hydrogen sulfate

SMILES O=S(=O)(O)OO

Canonical_SMILES OOS(=O)(=O)O

InChI 1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/f/h2H

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

AuxInfo 1/1/N:3,1,2,4,5,6/E:(2,3,4)/F:3,4,1,2,5,6/E:(3,4)/CRV:6.6/rA:8nOOOOOSHH/rB:;;;s3;d1d2s4s5;s3;s4;/rC:;2,0,0;.134,-1.5,0;1,1,0;1,-1,0;1,0,0;.134,-2,0;.567,1.25,0;

Duplicates ChEBI29286

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29286.sdf

Formula	H₂O₅S
MW	114.07
InChIKey	FHHJDRFHHWUPDG-QEZKKOIZNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	0.3596
PSA	92.21
MR	15.3066
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.09739
PM7_Total_Energy_ev	-1677.1547
PM7_Electronic_Energy_ev	-5260.50835
PM7_Dipole_Debye	2.38487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.735
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	111.62
PM7_COSMO_Volue_cubic_ang	95.95
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	11.735
PM7_Energy_Gap_ev	10.333
PM7_Global_Hardness_ev	5.1665
PM7_Global_Softness_ev	0.19355463079454177
PM7_Chemical_Potential_ev	-6.5685
PM7_Electronigativity_ev	6.5685
PM7_Back_Donation_Energy_ev	-1.291625
PM7_Electrophilicity_ev	4.1754758782541375
OPENEYE_Name	hydroxy hydrogen sulfate
SMILES	O=S(=O)(O)OO
Canonical_SMILES	OOS(=O)(=O)O
InChI	1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/f/h2H
InChI_3D	1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)
AuxInfo	1/1/N:3,1,2,4,5,6/E:(2,3,4)/F:3,4,1,2,5,6/E:(3,4)/CRV:6.6/rA:8nOOOOOSHH/rB:;;;s3;d1d2s4s5;s3;s4;/rC:;2,0,0;.134,-1.5,0;1,1,0;1,-1,0;1,0,0;.134,-2,0;.567,1.25,0;
Duplicates	ChEBI29286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29286.sdf