Hydrogen bond thermodynamics. Calculation of local and molecular physicochemical descriptors


Overview of HYBOT

HYBOT (HYdrogen BOnd Thermodynamics) is designed to aid chemists, biochemists, pharmacologists, physiologists and other specialists interested in hydrogen bonding phenomena.

HYBOT consists of three major components: (i) a database of over 13,500 thermodynamic measurements of hydrogen bonding systems, (ii) a H-bond factor database (about 60,000 entries), and (iii) a computer program that estimates H-bond factor values for compounds on the basis of their structures.

The HYBOT databases comprise several subdatabases called libraries.

You may use an existing library or create your own using HYBOT’s Structure Editor.

With HYBOT you have access to thermodynamic data to over 13,500 H-bond complexes.

With HYBOT you will be able to…

  • find thermodynamic data on over 13,500 H-bond complexes
  • find H-bond factors value for any chemical structure in the HYBOT databases
  • estimate values of the H-bond factors for any chemical structure
  • print all of the information about compounds in any HYBOT library
  • create a new structure or structures with the Structure Editor
  • search for compounds containing desired substructures by creating structural fragments from the Structure Editor
  • add structures to existing libraries
  • import structures from other databases into a new or already existing HYBOT libraries using (*.sdf) file format
  • export selected contents from the libraries to another library or to an external database using the (*.sdf) file format
  • make your own library

HYBOT consists of:

  • a hydrogen bond thermodynamics database containing experimental free energies and enthalpies of hydrogen bonding complexes in various solvents
  • a hydrogen bonding factors database containing H-bond acceptor and donor factors calculated within the framework of a common hydrogen bonding scale
  • a program that calculates factors for compounds on the basis of experimental data
  • a program which estimates factors for any compound on the basis of its chemical structure

HYBOT in UNIX operates in the same way as HYBOT for Windows but only on the SYBYL platform. It lets one estimate H-bond factors, polarizabilities and partial atomic charges in very large compound databases.

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1 HYBOT manual