Interaction

curated

Interaction Scheme

Molecule

13
N1,N6-di(prop-2-yn-1-yl)hexane-1,6-diaminium ch...

Host

Cb6
CB6

c = 130.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 8.91⋅104 ± 8220.0 M-1
Kd =
logKa = 4.95 ± 0.04
T 30.0 °C ≈ 303 K
Energy kJ mol-1 kcal mol-1
ΔG = -28.73 ± 0.23 -6.87 ± 0.05
ΔH = -56.53 ± 0.08 -13.51 ± 0.02
-TΔS = 27.8 ± 0.1 6.64 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = -91.7 ± 0.3 -21.9 ± 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
Instrument: VP-ITC,MicroCal
VCell = 1400.0 𝜇L
cmolecule = 1800.0 𝜇M    syringe
cpartner = 130.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM ammonium chloride pH-4.0
Solvents water
Additives AMMONIUM CHLORIDE 10.0 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 4.0
Please find here information about the dataset this interaction is part of.
Citation:

E. Keinan, O. Reany, M. K. Sinha, M. Yefet, M. Botoshansky, SupraBank 2024, Bistable Cucurbituril Rotaxanes Without Stoppers (dataset). https://doi.org/10.34804/supra.20240314528

Link: https://doi.org/10.34804/supra.20240314528
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. K. Sinha, O. Reany, M. Yefet, M. Botoshansky, E. Keinan, Chemistry A European J 2012, 18, 5589–5605.

Link: https://doi.org/10.1002/chem.201103434
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N1,N6-di(prop-2-yn-1-yl)hexane-1,6-diaminium chloride (0.00022439133849433412 M) and CB6 (0 — 0.00044878267698866825 M).