Package name: 1,7,7-Trimethylbicyclo[2.2.1]heptane

Package ID: 1003
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:17
Modified at 2016-09-03 23:06:17

Abstract

The topology was generated using MOL2FF.

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 23:06:17 | Modified at 2016-10-29 11:59:45 | [download zip]
Type Description Hash (SHA1)
Topology CAE.itp f0242cd0267a149fbc2f66869d628f2462ada099
Structure CAE.pdb bb218ae770d47c9910ad2b8f4dd6ab3d0e7e61a5

Compound details
Ligand code CAE
Molecule identifier 665E33E55125BAB3
Displayed name 1,7,7-Trimethylbicyclo[2.2.1]heptane
Canonical IUPAC name 4,7,7-trimethylbicyclo[2.2.1]heptane
Formula C10H18
Molecular weight 138.25
Charge 0
Number of atoms 28
SMILES CC12CCC(CC1)C2(C)C
PubChem CID 92108
CAS RN 464-15-3
Other names 1,7,7-Trimethylbicyclo[2.2.1]heptane • 1,7,7-trimethylnorbornane • Bornane • 464-15-3 • Bornylane • Camphane • NSC17531 • CHEBI:35783 • InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H • (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane • 1beta,4beta-bornane • CHEBI:41341 • CAE • 1,7,7-Trimethylbicyclo(2.2.1)heptane • Bicyclo(2.2.1)heptane, 1,7,7-trimethyl- (9CI) • Bornane (8CI) • NSC 17531 • Bicyclo[2.2.1]heptane, 1,7,7-trimethyl-

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

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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