Interaction

curated

Interaction Scheme

Molecule

Acetone
Acetone

c = 1000.0 µM

Host

Cb7
CB7

c = 0.0 — 10000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 580.0 ± 50.0 M-1
Kd =
logKa = 2.76 ± 0.04
T 25.0 °C ≈ 298 K
kin= 0.0 ± M-1s-1
kout= ± s-1
Energy kJ mol-1 kcal mol-1
ΔG = -15.77 ± 0.21 -3.77 ± 0.05
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
Δδbound = -0.92 ppm
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 Acetone (0.034482758620689655 M) and CB7 (0 — 0.06896551724137931 M).