Interaction

curated

Interaction Scheme

Molecule

Untitled
3-Pentanone

c = 1000.0 µM

Host

Cb7
CB7

c = 0.0 — 10000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2060.0 ± 550.0 M-1
Kd =
logKa = 3.31 ± 0.12
T 25.0 °C ≈ 298 K
kin= 0.0 ± M-1s-1
kout= ± s-1
Energy kJ mol-1 kcal mol-1
ΔG = -18.92 ± 0.68 -4.52 ± 0.16
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
δbound⁄δfree = -0.53
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

I. W. Wyman, D. H. Macartney, SupraBank 2024, Cucurbit[7]uril host–guest complexes with small polar organic guests in aqueous solution (dataset). https://doi.org/10.34804/supra.2021092881

Link: https://doi.org/10.34804/supra.2021092881
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

I. W. Wyman, D. H. Macartney, Org. Biomol. Chem. 2008, 6, 1796.

Link: https://doi.org/10.1039/B801650J
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Pentanone (0.009708737864077669 M) and CB7 (0 — 0.019417475728155338 M).