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MIT All Small Molecules project

Version 5.0 February 2022.

This version is as published in Data. Major updates include:

Adding columns for thermodynamic model output and the inputs for those models
Recalculating the EPIsuite melting point and boiling point values.

The major update in the 4.5 release from the original was a more systematic treatment of Si, As and Se compounds. Specifically, a systematic set of Si, Se and As compounds was included, largely generated computationally and selected for hydrolytic stability, with SPONCH and one of Si, Se or As in, but not both (so no silaselenols).

The major update in the 5.0 release is the inclusion of the Gibbs Free Energy of formation of the compounds in gas phase at a range of temperatures and at 1bar pressure. These are largely derived from semi-empirical quantum mechanical calculations; the full method, semi-empirical outputs, and reference data are provided in Bains et al and at Zenodo.

Columns in this release are:

Column	Header	Content and comment
Columns 1 through 17 are updated from the database version 4.5
1	SMILES	Structure if the compound in the SMILES format
2	Database	Unique identified number for the original ASM database
3	M.Wt.	Molecular weight
4	Formula	Empirical molecular formula
5	IUPAC Chemical name	Name of substance
6	Number of atoms	Total number of atoms in the molecule
7	Non-H atoms	Number of atoms in the molecule excluding hydrogen
8	InChI Code	IUPAC InChI identified code
9	InChI Key	Hashed 27 alphabetic key to InChI Code
10	BP	Boiling in °C
11	BP Basis	Exp = Experimentally measured value, Pred = Predicted value from EPISUITE
12	MP	Melting point in °C
13	MP Basis	Exp = Experimental, Pred = predicted by EPISUITE
14	Produced by life	Flag for whether this substance is known to be made by life. Y = produced by life, N = not known to be produced by life
15	Ref for Life	Reference for production of this molecule by life. In the SDF files references are spelled out in full, in other versions references are as [author date] with a separate list of references at the end (web page) or on a separate sheet (spreadsheet).
Columns 16 through 44 are new to the 5.0 release of the ASM database, and are data generated by the work described in Bains et al
16 - 30	C, H, As, B, Br, Cl, F, Ge, I, N, O, P, S, Se, Si	Counts of elements in the molecular formula
31 - 44	DG (nnn K)	Gibbs free energy of formation of the compound at temperature nnn (gas phase, constant pressure) in kJ/mol