Interaction Scheme

Molecule

5 6 dihydropyrazino 1 2 3 4 lmn  1 10 phenanthrolinium
5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthr...

Host

Scx4 4c
sCx4-4C

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.00⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.85 ± 0.01
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -44.78 ± 0.04 -10.7 ± 0.01
ΔH = -35.4 ± 0.2 -8.46 ± 0.05
-TΔS = -9.1 ± 0.1 -2.17 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = 30.5 ± 0.3 7.3 ± 0.1
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
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, X. Hu, F. Ding, S. Peng, SupraBank 2024, Molecular recognition of amphiphilic p-sulfonatocalix[4]arene with organic ammoniums (dataset). https://doi.org/10.34804/supra.20210928218

Link: https://doi.org/10.34804/supra.20210928218
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

X.-Y. Hu, S. Peng, D.-S. Guo, F. Ding, Y. Liu, Supramolecular Chemistry 2014, 27, 336–345.

Link: https://doi.org/10.1080/10610278.2014.967242
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 5,6-dihydropyrazino[1,2,3,4-lmn]-1,10-phenanthrolinium (2.857142857142857e-07 M) and sCx4-4C (0 — 5.714285714285714e-07 M).