Package name: (2S)-1-[3-[(2R)-2-oxidanylpropoxy]-2,2-bis[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol

Package ID: 2280
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:12
Modified at 2016-09-03 23:09:12

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 23:09:12 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology PXN.itp afeed682ed6d706db15a8ef53e7bc4712a847315
Structure PXN.pdb f6ddd9678265df85dd8cf06d0481986bd3223435

Compound details

Ligand code PXN
Molecule identifier 2A78E015CE297ECB
Displayed name (2S)-1-[3-[(2R)-2-oxidanylpropoxy]-2,2-bis[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol
Canonical IUPAC name (2S)-1-[3-[(2R)-2-oxidanylpropoxy]-2,2-bis[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol
Formula C17H36O8
Molecular weight 368.47
Charge 0
Number of atoms 61
SMILES [C@@H](O)(C)COC[C@](COC[C@@H](O)C)(COC[C@H](O)C)COC[C@H](O)C
PubChem CID 45489525
CAS RN
Other names

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)