Interaction Scheme
Molecule
CHZ
Host
CB7
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4.90⋅104 | ± 1000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -26.77 | ± 0.05 | -6.4 | ± 0.01 |
| ΔH | = | -22.2 | ± 0.4 | -5.31 | ± 0.1 |
| -TΔS | = | -4.6 | -1.1 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 15.4 | 3.7 | ||
- Comment
- Solvent is aq. HCl @ pH=2; NO CONCENTRATIONS GIVEN
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 | |
| Molecule: | cell | ||
| Partner: | syringe | ||
| Ninjection | = | 28 | |
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: |
K. I. Assaf, M. El-Barghouthi, K. Bodoor, O. Abuhasan, B. F. Kulaib, A. Ismail, A. W. Bani Melhem, SupraBank 2025, Preferential binding of cucurbit[7]uril toward 2-amino-4-chlorophenol in chlorzoxazone (dataset). https://doi.org/10.34804/supra.20250408597 |
| Link: | https://doi.org/10.34804/supra.20250408597 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
A. I. Ismail, A. W. Bani Melhem, M. I. El-Barghouthi, K. I. Assaf, K. Bodoor, O. M. Abuhasan, B. F. Kulaib, Journal of Molecular Structure 2024, 1316, 139058. |
| Link: | https://doi.org/10.1016/j.molstruc.2024.139058 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of CHZ (0.00040816326530612246 M) and CB7 (0 — 0.0008163265306122449 M).
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