Interaction Scheme

Molecule

Untitled
4,9-Dihydroxydiamantane

Host

Cb7
CB7

c = 8.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.10⋅107 ± 5.23⋅106 M-1
Kd =
logKa = 7.04 ± 0.2
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.19 ± 1.28 -9.61 ± 0.31
ΔH = -52.7 ± 1.7 -12.6 ± 0.41
-TΔS = 13.0 ± 3.4 3.11 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -43.6 ± 11.4 -10.4 ± 2.7
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

L. Grimm, SupraBank 2024, The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests (dataset). https://doi.org/10.34804/supra.20220323420

Link: https://doi.org/10.34804/supra.20220323420
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, S. Spicher, B. Tkachenko, P. R. Schreiner, S. Grimme, F. Biedermann, Chemistry A European J 2022, 28, DOI 10.1002/chem.202200529.

Link: https://doi.org/10.1002/chem.202200529
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,9-Dihydroxydiamantane (1.818181818181818e-06 M) and CB7 (0 — 3.636363636363636e-06 M).