CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29211 (8612)

Formula H₂O₇S₂

MW 178.13

InChIKey VFNGKCDDZUSWLR-NYUAWSQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP 0.7702

PSA 134.73

MR 24.2706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.06168

PM7_Total_Energy_ev -2447.65855

PM7_Electronic_Energy_ev -9552.83956

PM7_Dipole_Debye 2.4484

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 148.39

PM7_COSMO_Volue_cubic_ang 139.62

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 10.881

PM7_Global_Hardness_ev 5.4405

PM7_Global_Softness_ev 0.18380663541953865

PM7_Chemical_Potential_ev -6.7835

PM7_Electronigativity_ev 6.7835

PM7_Back_Donation_Energy_ev -1.360125

PM7_Electrophilicity_ev 4.229011327083907

OPENEYE_Name sulfo hydrogen sulfate

SMILES O=S(=O)(O)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)OS(=O)(=O)O

InChI 1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H

InChI_3D 1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9/E:(1,4)(2,3,5,6)(8,9)/CRV:8.6,9.6/rA:11nOOOOOOOSSHH/rB:;;;;;;d1d2s5s7;d3d4s6s7;s5;s6;/rC:;2,0,0;2,-2,0;0,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;

Duplicates ChEBI29211

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29211.sdf

Formula	H₂O₇S₂
MW	178.13
InChIKey	VFNGKCDDZUSWLR-NYUAWSQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	0.7702
PSA	134.73
MR	24.2706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.06168
PM7_Total_Energy_ev	-2447.65855
PM7_Electronic_Energy_ev	-9552.83956
PM7_Dipole_Debye	2.4484
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	148.39
PM7_COSMO_Volue_cubic_ang	139.62
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	10.881
PM7_Global_Hardness_ev	5.4405
PM7_Global_Softness_ev	0.18380663541953865
PM7_Chemical_Potential_ev	-6.7835
PM7_Electronigativity_ev	6.7835
PM7_Back_Donation_Energy_ev	-1.360125
PM7_Electrophilicity_ev	4.229011327083907
OPENEYE_Name	sulfo hydrogen sulfate
SMILES	O=S(=O)(O)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)OS(=O)(=O)O
InChI	1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H
InChI_3D	1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9/E:(1,2,3,4,5,6)(8,9)/gE:(1,2)/F:5,1,2,6,3,4,7,8,9/E:(1,4)(2,3,5,6)(8,9)/CRV:8.6,9.6/rA:11nOOOOOOOSSHH/rB:;;;;;;d1d2s5s7;d3d4s6s7;s5;s6;/rC:;2,0,0;2,-2,0;0,-2,0;1,1,0;1,-3,0;1,-1,0;1,0,0;1,-2,0;.567,1.25,0;1.433,-3.25,0;
Duplicates	ChEBI29211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29211.sdf