Package name: 2-Methoxy-4-propylphenol

Package ID: 2768
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:29
Modified at 2016-09-03 23:10:29

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 23:10:29 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_006_1.itp 0148390699d3cfa0aeeef7f985cf8f556e9b09f3
Topology SAMPL4_006_1.top 7ebf6fea56edbe1a15f6b2476332bda9acb05f36
Structure SAMPL4_006_1.pdb 0f8cd21fd4ced3292d8a00d7178af75a1cc94006

Compound details
Ligand code UNL
Molecule identifier C1AD9C22079B47D3
Displayed name 2-Methoxy-4-propylphenol
Canonical IUPAC name 2-methoxy-4-propyl-phenol
Formula C10H14O2
Molecular weight 166.22
Charge 0
Number of atoms 26
SMILES C1(=C(OC)C=C(CCC)C=C1)O
PubChem CID 17739
CAS RN —
Other names 2-Methoxy-4-propylphenol • 2-methoxy-4-propyl-phenol • 2785-87-7 • 4-Propylguaiacol • Cerulignol • Coerulignol • Dihydroeugenol • Guaiacylpropane • NSC53043 • Phenol, 2-methoxy-4-propyl- • WLN: QR D3 BO1 • p-Propylguaiacol • BB_NC-0503 • ZINC00494255 • W359807_ALDRICH • 1-Propyl-3-methoxy-4-hydroxybenzene • 4-06-00-05976 (Beilstein Handbook Reference) • 4-Propyl-O-methoxyphenol • 5-Propyl-O-hydroxyanisole • AI3-18037 • BRN 1866292 • EINECS 220-499-0 • FEMA No. 3598 • Guaiacol, 4-propyl- • NSC 53043 • Propylguaiacol, p- • p-n-Propylguaiacol • (4-Hydroxy-3-methoxyphenyl)propane • 1-(4-Hydroxy-3-methoxyphenyl)propane • 4-Hydroxy-3-methoxypropylbenzene • 4-Propyl-2-methoxyphenol

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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