Table 2 List of available information in terms of name, description, and type of each column in the AqSolDB.
Column Name | Description | Type |
|---|---|---|
ID | ID from source (also shows the source) | string |
Name | Name of compound | string |
InChI | The IUPAC International Chemical Identifier | string |
InChIKey | Hashed form of InChI value | string |
SMILES | SMILES representation of compound | string |
Solubility | Experimental aqueous solubility value (LogS) | float |
SD | Standard deviation of multiple occurrences | float |
Occurrences | Number of occurrences of compound | integer |
Group | Generated reliability group (G1, G2, G3, G4, G5) | string |
Mol Wt | Molecular weight | float |
Mol LogP | Octanol-water partition coefficient | float |
Mol MR | Molar refractivity | float |
Heavy Atom Count | Number of non-H atoms | integer |
Num H Acceptors | Number of H acceptors | integer |
Num H Donors | Number of H donors | integer |
Num Heteroatoms | Number of atoms not carbon or hydrogen | integer |
Num Rotatable Bonds | Number of rotatable bonds | integer |
Num Valence Electrons | Number of valence electrons | integer |
Num Aromatic Rings | Number of aromatic rings | integer |
Num Saturated Rings | Number of saturated rings | integer |
Num Aliphatic Rings | Number of aliphatic rings | integer |
Ring Count | Number of total rings | integer |
TPSA | Topological polar surface area | float |
Labute ASA | Labute’s Approximate Surface Area | float |
Balaban J | Balaban’s J index (graph index) | float |
Bertz CT | A topological complexity index of compound | float |
