Interaction Scheme

Molecule

4 7 dimethyl 1 10 phenanthroline
4,7-Dimethyl-1,10-phenanthroline

c = 0.0 — 133.3 µM

Host

Hme cb7
HMe-CB7

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.13⋅105 ± 3.60⋅104 M-1
Kd =
logKa = 5.85 ± 0.02
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -33.41 ± 0.13 -7.99 ± 0.03
ΔH = -0.0381 ± 0.0022 -0.01 ± 0.0
-TΔS = -33.37 -7.98
J mol-1 K-1 cal mol-1 K-1
ΔS = 111.9 26.8
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 2.0
Please find here information about the dataset this interaction is part of.
Citation:

L. Chen, Z. Tao, L. Meng, W. Zhao, W. Sun, R. Lin, Q. Zhu, J. Liu, SupraBank 2024, Single and Double Binding of 1,10-Phenanthroline and 4,7-Dimethyl-1,10-phenanthroline to HMeQ[7]: Contrasting pKa Shifts Induced by HMeQ[7] (dataset). https://doi.org/10.34804/supra.20210928299

Link: https://doi.org/10.34804/supra.20210928299
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L.-J. Meng, W.-X. Zhao, L.-X. Chen, W.-Q. Sun, R.-L. Lin, Q.-J. Zhu, Z. Tao, J.-X. Liu, ChemistrySelect 2018, 3, 1335–1341.

Link: https://doi.org/10.1002/slct.201703040
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,7-Dimethyl-1,10-phenanthroline (2.8050490883590464e-05 M) and HMe-CB7 (0 — 5.610098176718093e-05 M).