ACD/PhysChem Suite

Full List Of Features

The integrated interface and databasing capabilities in ACD/PhysChem Suite allow users to view and report all calculated properties together, and create structure-enabled property databases for basic statistical analysis and data visualization. Any predictor can run independently of the others, and prediction accuracy can be improved for your proprietary chemical space through training using your own experimental data.

pKa

  • Calculate accurate acid-base ionization constants (pKa values) under 25°C and zero ionic strength in aqueous solutions for organic structures. Specific constants calculated:
    • Apparent
    • Approximate
    • Exact microscopic
    • Single
  • Calculations are provided with 95% confidence intervals and a detailed report on how it has been carried out (including Hammett-type equation(s), substituent constants, and literature references where available); or with Reliability Index (RI) of the calculation and display of the 5 most similar structures for each ionizable site in the training set.
  • View tabular/graphical representations of Net charge vs. pH (with breakdown of % ionic species at any given pH)
  • Train the model with experimental values to improve predictions for proprietary chemical space

LogP

  • Calculate the octanol-water partition coefficient for a wide range of neutral compounds under standard conditions, at 25 °C
  • Calculations are provided with 95% confidence intervals, or reliability Index (RI)
  • Review bioconcentration factor (BCF) and the adsorption coefficient (Koc)
  • Evaluate Rule-of-5 compliance
  • Train the model with experimental values to improve predictions for proprietary chemical space

LogD

  • Calculate the distribution coefficient (logD) at any pH (pH 0–14), with or without ion-pair partitioning
  • View results in tabular/graphical form with % ionic species at given pH values
  • Calculate the % dominant form in aqueous and organic phases
  • Calculate BCF and Koc at any given pH
  • Train the model with experimental values to improve predictions for proprietary chemical space

Aqueous Solubility

  • Calculate pH dependent aqueous solubility, intrinsic solubility, and solubility of the chemical dissolved in pure (unbuffered) water at 25°C and zero ionic strength
  • View results in tabular/graphical form as a function of pH with references to experimental research
  • View tabular/graphical representation of % ionic species at given pH values
  • View and select appropriate tautomeric forms
  • Include melting point data for solids
  • Train the model with experimental values to improve predictions for proprietary chemical space

Boiling Point

  • Predict the vapor pressure of organic compounds as a function of temperature, boiling point temperature, or pressure
  • Estimate boiling point at atmospheric pressure
  • Calculate enthalpy of vaporization at 760 mmHg
  • Calculate flash point

Sigma

  • Calculate the Hammett electronic substituent constant (σ, sigma) for selected fragments of a molecule, or substituents
  • Calculate only inductive and resonance sigma constants (option)

Batch

Batch versions of all physicochemical and molecular properties in ACD/PhysChem Suite are available for those working with thousands or tens of thousands of compounds at a time with minimal operator intervention

  • Available for Microsoft Windows and Linux platforms, and runs from the Windows command line
  • No inherent limit to the number of database records that can be handled
  • Train the models with experimental data to improve predictions for proprietary chemical space
  • Plug ACD/PhysChem Batch into Pipeline Pilot

Database Statistics

Module # Compounds in Training set # Compounds in Reference DB
pKa 15,932 (>31,000 exp. values)


16,851 (>20,260 exp. values)* 		15,932 (aqueous media)
2000 (non-aqueous solvents)
LogP/LogD >25,000


>11,400* 		>18,000 (approx. 26,800 logP and logD values)
Aqueous Solubility >5000


>4700 (quantitative values)*
>5000 (qualitative values)* 		>6000 (8800 values at different pH, temperature, and Intrinsic solubility)

>5400*
Boiling Point 8500 -
Sigma >750 substituents (>3000 experimental electronic constants) -

* Database statistics for Pharma Algorithms' models