Interaction

uncurated

Interaction Scheme

Molecule

Untitled
Isopropanol

c = 0.0 — 200000.0 µM

Host

Anti amide naphthotube
anti-Amide Naphthotube

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 20.0 ± 5.0 M-1
Kd =
logKa = 1.3 ± 0.11
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -7.43 ± 0.63 -1.78 ± 0.15
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 2H
Δδbound = -0.02 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent
Please find here information about the dataset this interaction is part of.
Citation:

H. Yao, H. Ke, X. Zhang, S. Pan, M. Li, L. Yang, H. G. Schreckenbach, W. Jiang, SupraBank 2021, Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding (dataset). https://doi.org/10.34804/supra.2021092850

Link: https://doi.org/10.34804/supra.2021092850
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

H. Yao, H. Ke, X. Zhang, S.-J. Pan, M.-S. Li, L.-P. Yang, G. Schreckenbach, W. Jiang, J. Am. Chem. Soc. 2018, 140, 13466–13477.

Link: https://doi.org/10.1021/jacs.8b09157
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Isopropanol (1.0 M) and anti-Amide Naphthotube (0 — 2.0 M).