Package name: 1-Ethyl-2-methylbenzene

Package ID: 2801
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 2016-09-03 23:10:34 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_039_1.itp 839cdbb75833862075c82f905abbd671ac6c0827
Topology SAMPL4_039_1.top ec1ba8ce917611a49c487ab7ec134e0811620a31
Structure SAMPL4_039_1.pdb 4136aa9eb3324ca5190ea73c01b58f45ca59939d

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 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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