Interaction Scheme

Molecule

6 7 diazabicyclo%283
6,7-diazabicyclo(3.2.2)non-6-ene

c ≈ 0.0 — 30.0 µM

Host

Cb7
CB7

c = 15.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.08⋅107 ± 5.70⋅106 M-1
Kd =
logKa = 7.32 ± 0.12
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.77 ± 0.7 -9.98 ± 0.17
ΔH = -60.2 ± 1.1 -14.39 ± 0.26
-TΔS = 22.7 ± 2.3 5.43 ± 0.55
J mol-1 K-1 cal mol-1 K-1
ΔS = -76.1 ± 7.7 -18.2 ± 1.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 150.0 𝜇M    syringe
cpartner = 15.0 𝜇M    cell
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents water
Additives hydrochloric acid
pH 6.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, W. M. Nau, V. D. Uzunova, K. I. Assaf, A. I. Lazar, SupraBank 2022, Inclusion of neutral guests by water-soluble macrocyclic hosts – a comparative thermodynamic investigation with cyclodextrins, calixarenes and cucurbiturils (dataset). https://doi.org/10.34804/supra.2021092882

Link: https://doi.org/10.34804/supra.2021092882
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D.-S. Guo, V. D. Uzunova, K. I. Assaf, A. I. Lazar, Y. Liu, W. M. Nau, Supramolecular Chemistry 2015, 28, 384–395.

Link: https://doi.org/10.1080/10610278.2015.1105374
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 6,7-diazabicyclo(3.2.2)non-6-ene (9.615384615384615e-07 M) and CB7 (0 — 1.923076923076923e-06 M).