Package name: 2-Ethylphenol

Package ID: 2798
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_036_1.itp 8c82845b026b17e59a0038bd93d090da0f1d90ac
Topology SAMPL4_036_1.top 8426ceeef21a480e1fa9e3a7925458157a0e6a82
Structure SAMPL4_036_1.pdb 4622714fedbcb16d1229d5a5238345100389be6d

Compound details
Ligand code JZ1
Molecule identifier 1EEE1025C28603F9
Displayed name 2-Ethylphenol
Canonical IUPAC name 2-ethylphenol
Formula C8H10O
Molecular weight 122.17
Charge 0
Number of atoms 19
SMILES C1(=CC=CC=C1CC)O
PubChem CID 6997
CAS RN 90-00-6
Other names 2-Ethylphenol • 90-00-6 • 25429-37-2 • Phenol, ethyl- • to_000008 • C14385 • 36609_RIEDEL • ETHYLPHENOL • 1-Ethyl-2-hydroxybenzene • 1-Hydroxy-2-ethylbenzene • NSC10112 • Phenol, 2-ethyl- • Phenol, o-ethyl- • Phlorol • o-Ethylphenol • 4-06-00-03011 (Beilstein Handbook Reference) • BRN 1099397 • Benzene, 1-ethyl-2-hydroxy- • CCRIS 6038 • EINECS 201-958-4 • Florol [Czech] • HSDB 5267 • NSC 10112 • E44000_ALDRICH • InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H • NCGC00091780-01 • o-Ethyl phenol • 04680_FLUKA • SGCUT00114 • ZINC01706027

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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