pka databases - tobigithub/pka-calculations GitHub Wiki
Many pka values have been published in the literature and were subsequently collected by researchers and curators in larger database collections. A number of open and commercial databases exist. Depending on the quality new metadata such as database IDs, InchiKeys, SMILES, error estimates, temperatures and other identifiers are included. Other collections are also listed in the Literature section.
Publicly available
- PhysProp - The PhysProp DB within the EPA Episuite contains a collection of pka values and SMILES and CAS numbers LINK(https://www.epa.gov/tsca-screening-tools/download-epi-suitetm-estimation-program-interface-v411)
- DataWarrior 8,000 pka values LINK(https://github.com/tobigithub/pka-calculations/tree/master/datawarrior) Software(http://www.openmolecules.org/datawarrior/)
- Aqua-Mer - A selection of 392 pKa values from the ORNL Aqua-Mer database LINK(https://aquamer.ornl.gov/expdata/pka/)
- iBond database - A collection of 30,000 pKa values from Tsinghua and Nankei University LINK(http://ibond.nankai.edu.cn/)
Commercially available
- CAS - The ACS CAS DB has a number of experimental and predicted pka values, including rare compounds LINK()
- OpenEye pka database - collection from the literature LINK(https://www.eyesopen.com/database-pka-data)
- Beilstein/Reaxys - collection of pka values (Dissociation Exponent (pK) DE.DE) LINK(https://service.elsevier.com/app/answers/detail/a_id/28069/supporthub/reaxys/~/how-can-i-filter-on-pk-or-pka-values-of-a-substance%3F/)
- BioByte - 14,000 pka values from the MedChem/Thor database LINK(http://www.biobyte.com)