| Package ID: 2806 | |
| Force-field: AMBER/GAFF | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:35 |
| Modified at | 2016-09-03 23:10:35 |
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 |
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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 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | SAMPL4_044_1.itp | bc99d5ce98e13b030d681bca825ce02c4c77d899 |
| Topology | SAMPL4_044_1.top | 0cdb8830a1743fc69625465e6febba9bf8214713 |
| Structure | SAMPL4_044_1.pdb | 1a9778b1d49ae3e9b3f19661603e69bb32474c1a |
Compound details |
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| Ligand code | DIO |
| Molecule identifier | 288FE4ADD757D868 |
| Displayed name | 1,4-Dioxane |
| Canonical IUPAC name | 1,4-dioxane |
| Formula | C4H8O2 |
| Molecular weight | 88.11 |
| Charge | 0 |
| Number of atoms | 14 |
| SMILES | C1OCCOC1 |
| PubChem CID | 31275 |
| CAS RN | 123-91-1 |
| Other names | 1,4-Dioxane • 28347-88-8 • 28347-91-3 • 39449-24-6 • 54841-74-6 • 123-91-1 • Dioxane, technical grade • Dioxanne [French] • DIO • Glycolethylenether • HSDB 81 • NE 220 • NSC 8728 • RCRA waste no. U108 • RCRA waste number U108 • Tetrahydro-para-dioxin • UN 1165 • UN1165 • p-Dioxan [Czech] • EINECS 204-661-8 • para-Dioxane • 33147_RIEDEL • 154822_ALDRICH • 42502_FLUKA • 42512_FLUKA • 4M8367_SUPELCO • 631868_ALDRICH • 42510_FLUKA • 48367_SUPELCO • 539538_ALDRICH • 611905_ALDRICH • 34944_RIEDEL • 631876_ALDRICH • InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H • 442251_SUPELCO • 1,4-Diethylene dioxide • 1,4-Dioxan • Di(ethylene oxide) • Diethylene dioxide • Diethylene ether • Diethylene oxide • Diokan • Dioksan • Diossano-1,4 • Dioxaan-1,4 • Dioxan • Dioxan-1,4 • Dioxane • Dioxane-1,4 • Dioxanne • Dioxyethylene ether • Glycol ethylene ether • NCI-C03689 • NSC8728 • Tetrahydro-1,4-dioxin • Tetrahydro-p-dioxin • WLN: T6O DOTJ • p-Dioxan • p-Dioxane • 533971_ALDRICH • D201863_ALDRICH • p-Dioxin, tetrahydro- • 676934_SIAL • 631841_ALDRICH • 1,4-Dioxane solution • 296309_ALDRICH • CHEBI:47032 • 76887_FLUKA • 34857_SIAL • 612073_ALDRICH • 551368_ALDRICH • C14440 • 631833_ALDRICH • ZINC01648204 • 360481_SIAL • 1,4-Diethylenedioxide • 1,4-Dioxacyclohexane • 1,4-Dioxanne [French] • 5-19-01-00016 (Beilstein Handbook Reference) • AI3-01055 • BRN 0102551 • CCRIS 269 • Dioksan [Polish] • Diossano-1,4 [Italian] • Dioxaan-1,4 [Dutch] • Dioxan-1,4 [German] • Dioxane [UN1165] [Flammable liquid] |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | Antechamber/ACPYPE |
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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