Interaction Scheme

Molecule

Untitled
Phenylalanine hydrochloride

Host

Cb7
CB7

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.00⋅105 ± 2.00⋅104 M-1
Kd =
logKa = 5.6 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -31.98 ± 0.12 -7.64 ± 0.03
ΔH = -23.2 ± 0.3 -5.54 ± 0.07
-TΔS = -8.77 ± 0.4 -2.1 ± 0.1
J mol-1 K-1 cal mol-1 K-1
ΔS = 29.4 ± 1.3 7.0 ± 0.3
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
cpartner = 100.0 𝜇M    cell
Vinjection = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

M. R. Avei, A. E. Kaifer, N. Dong, J. He, T. Li, A. Peralta, M. Ma, SupraBank 2022, Synthesis and Binding Properties of Monohydroxycucurbit[7]uril: A Key Derivative for the Functionalization of Cucurbituril Hosts (dataset). https://doi.org/10.34804/supra.20210928375

Link: https://doi.org/10.34804/supra.20210928375
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

N. Dong, J. He, T. Li, A. Peralta, M. R. Avei, M. Ma, A. E. Kaifer, J. Org. Chem. 2018, 83, 5467–5473.

Link: https://doi.org/10.1021/acs.joc.8b00382
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Phenylalanine hydrochloride (5.0e-05 M) and CB7 (0 — 0.0001 M).