Package name: 1-nitrooxypropan-2-yl nitrate

Package ID: 2824
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:38
Modified at 2016-09-03 23:10:38

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 23:10:38 | Modified at 2016-09-03 23:10:38 | [download zip]
Type Description Hash (SHA1)
Topology 067_1_2_dinitroxypropane_1.itp dd42d024ed7a3c93bf38a7f8075732e3fe68ba6d
Topology 067_1_2_dinitroxypropane_1.top 711a4f8c0251a2948786b1df0a7b9c83edcbc77f
Structure 067_1_2_dinitroxypropane_1.pdb a99753a1d0ff01ddebfc3b2a1aea8e64196dd611

Compound details
Ligand code UNL
Molecule identifier 7E0F5628DC846C22
Displayed name 1-nitrooxypropan-2-yl nitrate
Canonical IUPAC name 1-nitrooxypropan-2-yl nitrate
Formula C3H6N2O6
Molecular weight 166.09
Charge 0
Number of atoms 17
SMILES O=[N](=O)OC[C@H](O[N](=O)=O)C
PubChem CID 22933
CAS RN —
Other names 1-nitrooxypropan-2-yl nitrate • (1-methyl-2-nitrooxy-ethyl) nitrate • nitric acid (1-methyl-2-nitrooxyethyl) ester • nitric acid (1-methyl-2-nitrooxy-ethyl) ester • 6423-43-4 • HSDB 6823 • NSC 62614 • 1,2-Propanediol dinitrate • 1,2-Propanediol, dinitrate • 1,2-Propylene glycol dinitrate • Isopropylene nitrate • NSC62614 • PGDN • Propylene dinitrate • Propylene glycol 1,2-dinitrate • Propylene glycol dinitrate • Propylene nitrate • WLN: WNOY1&1ONW • BRN 1709968 • Propane-1,2-diyl dinitrate • EINECS 229-180-0 • 4-01-00-02497 (Beilstein Handbook Reference)

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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