| Package ID: 2701 | |
| Force-field: CHARMM/CGENFF | Code: Gromacs | |
| Created by | Developer (jdomanski) |
| Created at | 2016-09-03 23:10:18 |
| Modified at | 2016-09-03 23:10:18 |
Abstract | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score N/A
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | SAMPL4_027_1.itp | 818ed94d1fc5450ca7748322ccd353de93914aa6 |
| Topology | SAMPL4_027_1.prm | 05cb213e7628aead984c0193ef24d180f4805dc3 |
| Structure | SAMPL4_027_1.pdb | 1be5231eade0deea80092ab161cf38404d9d7bca |
Compound details |
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| 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 |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Jan Domanski | |
| (hidden) | ||
| Source | CGENFF Paramchem.org (https://cgenff.paramchem.org/) |
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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