Package name: C16269

Package ID: 1316
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:59
Modified at 2016-09-03 23:06:59


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:59 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology EL3.itp 3b1ebb8f69c0c0aec22ca6fe89309f576f6be8fd
Structure EL3.pdb a316bfe7381c91f6f4ec943579db35f9c3a1fb0a

Compound details

Ligand code EL3
Molecule identifier 0D1D70646FA59B17
Displayed name C16269
Canonical IUPAC name
Formula C15H24
Molecular weight 204.35
Charge 0
Number of atoms 39
SMILES C13=C(C(C)(C)[C@H]2CC[C@@]1(C2)[C@@H](C)CC3)C
PubChem CID 23724686
Other names C16269 • epi-Isozizaene


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (