There is no structure currently available. By default the structural information is required for any calculations within ACD/I-Lab. Please use the buttons on the left to paste the molecule into the application or alternatively look it up in the dictionary, enter it as a SMILES string, or open it from the file.
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The module performs a quick check on several useful properties characterizing the compound of interest in general. The results cover physicochemical properties (e.g. index of refraction, surface tension, etc.), Lipinski-type properties (MW, TPSA, numbers of hydrogen bond donors and acceptors, etc.) as well as Mass Spec related calculations for various possible molecular ions (22 calculated values are provided in total for each structure).
A list presenting all available ACD/I-Lab modules. Use the "+/-" nodes to expand/collapse corresponding sections of the list.
The Structure Pane displays a 2-D representation of the molecule used for calculation along with the five buttons representing the most common chemical structure manipulation actions. Click here to see detailed explanation of the possibilities that these tools provide for a user.
As its name implies this pane displays the values predicted by a corresponding module as well as the results of any supporting calculations. Please return to the main browser window displaying the ACD/I-Lab interface and hover with mouse pointer over any objects (text, tables, graphs, buttons, etc.) in this area to see hints with further descriptions and explanations.
Structure Pane with structure manipulation buttons
Examples of color maps (top) and substructure highlights (bottom)
NOTE: Calculations are performed automatically after any change to the the input structure.
In some of the modules additional information can be provided within the Structure Pane in the form of color-coded maps and sub-structure highlights (see Illustration for examples). The fragmental contribution maps illustrate the role of individual atoms and fragments in case of the property of interest in a color-coded manner: red color indicates a positive contribution to the final predicted value whereas green color means the atom/fragment has a negative coefficient in the regression equation. Yellow substructure highlights usually accompany the knowledge based "expert-like" models in which the reasoning for distinguishing that particular part of the structure is provided in the Results pane.
Properties will NOT be calculated for inorganic compounds. Inorganic compound – a compound with no carbon atoms in it.
Properties will NOT be calculated for metallo-organic compounds. Metallo-organic compound – a compound with a covalent bond between metal and non-metal atoms. All elements are considered metals except: H, B, C, N, O, F, Si, P, S, Cl, Ge, Ar, Se, Br, Te, I, Sn, Sb, Bi.
The following are examples of compounds that will be treated as metallo-organic (no properties will be calculated for them):
Salts , e.g. sodium acetate, will be calculated if it is drawn in the ionic form as shown below.
For all of the modules salts are converted into the neutral form (where possible) before any calculation. The rationale is that in the absolute majority of the properties calculated by the corresponding software products happens in buffer conditions, i.e. it doesn’t matter whether compound is administered as free acid/base or salt – it will have the same proportion of ionized and unionized forms, which depends solely on ionization properties of free acid/base and pH of the environment.
The following compounds will produce the same predictions as they are converted to the “free” ethyl diamine first.
Water molecules are removed from non-covalent hydrates before any prediction.
For mixtures, only the biggest organic component of the mixture will be used for the prediction.
This includes salts with organic counter ions, as shown below.
NOTE: For a mixture, each compound is checked separately to see if it is inorganic or metallo-organic.
Stereoisomer centers of any kind (R/S, D/L, cis/trans, etc.) are NOT considered in the predictions. All stereoisomers will produce the same prediction.
Properties will be calculated for proteins and polypeptides. However we recommend that the MW not surpass 2000 Daltons. Since the internal training libraries do contain only some small proteins and polypeptides, any conformational effects will NOT be taken into account.
Properties will be calculated for polymers when they are represented in a conventional form as any other organic compound. However, since the internal training libraries do not contain any polymers, we recommend treating such predictions with caution as they are highly likely to be unreliable due to excessive extrapolation.
Polymer structures drawn using brackets to indicate repeating motifs will NOT be recognized as polymers and the brackets will be omitted when pasting such molecules into the program.
Properties will be calculated for high MW compounds. We recommend that the MW not surpass 2000 Daltons (even more conservative threshold would be 1500 Daltons) as conformational and supramolecular effects will NOT be taken into account. Calculation time will increase with larger compounds.
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