Package name: 3-nitrooxypropyl nitrate

Package ID: 2789
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:33
Modified at 2016-09-03 23:10:33

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 23:10:33 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_027_1.itp d48e89a9b3382ce45ecd5b46e8111fc2b35ce915
Topology SAMPL4_027_1.top 7ffe345adafc951bb7fc0d6c61455018f90b4034
Structure SAMPL4_027_1.pdb aaaed32ec0cab34686ef33967c7add981a1f7e2f

Compound details
Ligand code UNL
Molecule identifier E9D7926D319A526B
Displayed name 3-nitrooxypropyl nitrate
Canonical IUPAC name 3-nitrooxypropyl nitrate
Formula C3H6N2O6
Molecular weight 166.09
Charge 0
Number of atoms 17
SMILES C(O[N](=O)=O)CCO[N](=O)=O
PubChem CID 96257
CAS RN —
Other names 3-nitrooxypropyl nitrate • nitric acid 3-nitrooxypropyl ester • 3457-90-7 • 1,3-Propanediol dinitrate • 1,3-Propanediol, dinitrate • 1,3-Propylene glycol dinitrate • NSC62613 • Trimethylene dinitrate • Trimethylene nitrate • 1,3-Propanediol, dinitrate (8CI)(9CI) • NSC 62613

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

Actions
Documentation
Support

"It's Calling Me to Break my Bonds, Again..." (Van der Graaf)