Package name: 2-Methylbenzaldehyde

Package ID: 2800
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:34
Modified at 2016-09-03 23:10:34

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:34 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_038_1.itp 20041a6c6c69e418bd18e22048e093937bbce710
Topology SAMPL4_038_1.top 04d55b049fde244e356710e7de9ea3b98b60158e
Structure SAMPL4_038_1.pdb 12958c103a2956d5bb1a0a8313f05e1301b9fd6b

Compound details
Ligand code UNL
Molecule identifier ECEDD904E5AE470C
Displayed name 2-Methylbenzaldehyde
Canonical IUPAC name 2-methylbenzaldehyde
Formula C8H8O
Molecular weight 120.15
Charge 0
Number of atoms 17
SMILES C1(=C(C)C=CC=C1)C=O
PubChem CID 10722
CAS RN 529-20-4
Other names 2-Methylbenzaldehyde • 529-20-4 • ST5213449 • 2-Tolualdehyde • AI3-21918 • Benzaldehyde, 2-methyl- • CCRIS 4735 • EINECS 208-452-2 • NSC 103152 • o-Methylbenazldehyde • o-Methylbenzaldehyde • o-Tolualdehyde (8CI) • o-Toluylaldehyde • o-Tolylaldehyde • W306801_ALDRICH • 117552_ALDRICH • NCGC00091709-01 • LS-2404 • c0250 • InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H • 89830_FLUKA • ZINC00896726 • 2-Formyltoluene • C07214 • o-Tolualdehyde • o-Toluic aldehyde • NSC103152

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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