About Data

The data come from different articles/sources from the years 1963 to 2021. For each Cyclodextrin/Guest pair, the values of association constant K (or Gibbs free energy ΔG with ΔG = -RTln(K)), pH, temperature (T), and the source of data are presented. The raw data have been then enriched with physicochemical properties :Topological Polar Surface Area (TPSA), Molecular Weight (MW), Complexity, HBondDonorCount (HBDC), HBondAcceptorCount (HPAC), HeavyAtomCount (HAC). TPSA is an estimate of the area (in Å2) which is polar. MW is the sum of all atomic weights of the constituent atoms in a compound (in g.mol-1). The complexity rating of a compound is a rough estimate of how complicated the structure is, seen from the point of view of both the elements contained and the displayed structural features including symmetry. HBDC and HPAC denote respectively the count of hydrogen bond donors and the count of hydrogen bond acceptors. The partition coefficient (logP) of a compound defines the ratio of its solubility in two immiscible solvents (octanol: water) and MolLogP is estimated by a property-based method. The aromatic proportion (AP) is calculated by dividing the number of all aromatic atoms in a molecule by the number of all heavy atoms. The dataset is released under the Open Data Commons Open Database License v1.0 and can be found on Zenodo.

The percentage of experimental data for each cyclodextrin

The distribution of complexation free energy ΔG.

The distribution of Molecular Weight.

Molecular Weight vs. ΔG.

The distribution of TPSA.

TPSA vs. ΔG.

The distribution of MolLogP

MolLogP vs. ΔG.

The distribution of Complexity

Complexity vs. ΔG.

The distribution of HBondDonorCount

HBondDonorCount vs. ΔG.

The distribution of HBondAcceptorCount

HBondAcceptorCount vs. ΔG.

The distribution of HeavyAtomCount

HeavyAtomCount vs. ΔG.

The distribution of Aromatic Proportion

Aromatic Proportion vs. ΔG.