Package name: 1-nitrooxypropan-2-yl nitrate

Package ID: 2675
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:14
Modified at 2016-09-03 23:10:14

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:14 | Modified at 2016-09-03 23:10:14 | [download zip]
Type Description Hash (SHA1)
Topology 067_1_2_dinitroxypropane_1.itp bb1cb9826c625da5651fa5b172894792dcb000fe
Topology 067_1_2_dinitroxypropane_1.prm 815b609cb0e61fa9a48eb886aa72657d8b7cd7c3
Structure 067_1_2_dinitroxypropane_1.pdb 4691149ec18860ed38d8c79b2d7e6d59b5ff0863

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 Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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