Package name: 1-Ethyl-2-methylbenzene

Package ID: 2712
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:20
Modified at 2016-09-03 23:10:20

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:20 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_039_1.itp 74a576528623a3e1fb376df93852494730b0bdf9
Topology SAMPL4_039_1.prm dc0c7958f1730d94fced7901272dc503b6cb7b88
Structure SAMPL4_039_1.pdb e32352f25dd756ffaa4998b0c2c100f7a837477c

Compound details
Ligand code UNL
Molecule identifier 099CB3004BF9024F
Displayed name 1-Ethyl-2-methylbenzene
Canonical IUPAC name 1-ethyl-2-methyl-benzene
Formula C9H12
Molecular weight 120.19
Charge 0
Number of atoms 21
SMILES C(C1=CC=CC=C1C)C
PubChem CID 11903
CAS RN 611-14-3
Other names 1-Ethyl-2-methylbenzene • 1-ethyl-2-methyl-benzene • 611-14-3 • 25154-47-6 • 25550-14-5 • 1-Methyl-2-ethylbenzene • 2-Ethyltoluene • 4-05-00-00999 (Beilstein Handbook Reference) • AI3-28773 • BRN 1851237 • Benzene, 1-ethyl-2-methyl- • EINECS 210-255-1 • NSC 405731 • O-ETHYLTOLUENE • Toluene, o-ethyl- • InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H • o-Ethyl methylbenzene • o-Methylethylbenzene • 04941_FLUKA • E49401_ALDRICH • Benzene, ethylmethyl- • EINECS 247-093-6 • Ethyl toluene • Ethyltoluene • METHYLETHYLBENZENE • o-Ethyl methyl benzene • Toluene, ar-ethyl- • C14572 • NSC405731 • WLN: 2R B1

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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