ACD/Labs Online (I-Lab)

I-Lab is produced by Advanced Chemistry Development, Inc. (ACD/Labs). It is an online system available via the Chemical Database Service which provides instant user access to spectroscopy information, compound name generation and physical property prediction facilities.

There are two ways to access the data:

1. Install Client Software

The ACD/Labs ChemSketch program is available to registered users for download form the CDS web site here. ChemSketch includes many useful features and it can be configured for use with the CDS I-Lab server.

ChemSketch and other client software system for use with the Service can also be downloaded by following the "Download" link in the top pulldown menu at the top of the CDS web pages.

ChemSketch is only available for Windows PCs.

ChemSketch has chemical drawing and import capabilities to enable structural input for the I-Lab. You can also use it to view predicted or database searched CNMR and HNMR spectra (using HNMR or CNMR Viewers) and view other predicted data.

Note: When you install ChemSketch it will ask about file associations. If you are using ISIS/Draw then you may not wish to associate ChemSketch with mol, rxn or skc files.

2. Via your Web Browser

There is a web interface that uses applets to produce a structure drawing window and NMR viewing window.
You can load structures from the following formats:

MDL molfile (*.mol),
CS ChemDraw CHM-file (*.chm),
CS ChemDraw CDX-file (*.cdx),
ISIS/Sketch BIN file (*.skc).

The results of a HNMR or CNMR search (hsp and csp files) can also be downloaded and opened at a later stage within ChemSketch.

Use of the browser interface is illustrated here

You can access the I-Lab web browser interface by first logging on then using the Access Data menu in the top pulldown menu on all CDS web pages.

Data available and Prediction Capabilities

NMR

You can either predict an NMR or search an NMR database (1H, 13C, 15N, 19F, 31P).
The NMR databases available are:-

1H (over 193,000 structures)
13C (over 186,000 structures)
15N (over 8,800 structures)
19F (over 15,400 structures)
31P (over 26,100 structures)

Use of these particular features is illustrated here

Naming

The program is able to:

Generate a Name according to IUPAC rules
Generate an Index name according to CAS rules
Generate a Structure from a chemical name

Capabilities now include the ability to generate IUPAC and Index (CAS) chemical names for:

Structure- and source-based names for polymer structures
Coordination compounds including:
- Neutral and anionic compounds
- Cyclopentadienyl complexes like ferrocenes
Expanded naming of natural and biochemical compounds to include:
- Porphyrins, phthalocyanines, porphyranzines, and phorbines
- Nucleotides and nucleosides

Use of these particular features is illustrated here

Physical Properties of Molecules

I-Lab allows you to search the database for:-

pKa (about 16,000 structures)
LogP (over 18,400 structures)
Solubility (over 5,000 compounds)

A nunber of physical property predictions are also available:

pKa prediction
LogP prediction
LogD prediction
Aqueous solubility prediction
Boiling point/Vapour pressure/Enthalpy of vaporization prediction
Adsorption coefficient/Bioconcentration factor prediction

Use of these particular features is illustrated here

For more information on using the program, click on the appropriate link below.

ChemSketch	NMR Searching and Prediction
Generating a Name	Generating a Structure from a Chemical Name
Physical Property Searching and Prediction