| Package ID: 2892 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:50 |
| Modified at | 2016-09-03 23:10:50 |
Abstract | |
| The topology was generated using MOL2FF. | |
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 | V31-diethylether.itp | ca67bec49745a75528c9bbd21926d0f40a5fc493 |
| Structure | V31-diethylether.pdb | 7c39efc8434104ac1abb8bd77a1775d3bd274e1a |
Compound details |
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| Ligand code | ETZ |
| Molecule identifier | AD44668F8042AF6A |
| Displayed name | Ethoxyethane |
| Canonical IUPAC name | ethoxyethane |
| Formula | C4H10O |
| Molecular weight | 74.12 |
| Charge | 0 |
| Number of atoms | 15 |
| SMILES | O(CC)CC |
| PubChem CID | 3283 |
| CAS RN | 60-29-7 |
| Other names | Ethoxyethane • 60-29-7 • 74446-43-8 • 7578-39-4 • 69227-20-9 • 70131-58-7 • 68991-48-0 • 71011-10-4 • 69013-19-0 • 443549_SIAL • 31700_FLUKA • CHEBI:35702 • Amines, C20-22-alkyl, ethoxylated • (C20-C22)Alkylamine diethoxylate • Alcohols, C8-22, ethoxylated • Oxyde dprimeethyle • 31690_FLUKA • Alcohols, C14-26, ethoxylated • 34942_RIEDEL • Ethylether • Dwuetylowy eter • Etere etilico • Ether ethylique • NSC100036 • 346144_ALDRICH • WLN: 2O2 • 676837_SIAL • Diethylaether • 673811_ALDRICH • aether pro narcosi • 676845_ALDRICH • 644528_ALDRICH • 1,1prime-Oxybisethane • 3-Oxapentane • AI3-24233 • Aether • Anaesthetic ether • Anesthesia ether • Anesthetic ether • DIETHYL ETHER • Diaethylaether [German] • Diethyl ether [Anaesthetics, volatile] • Diethyl ether or ethyl ether [UN1155] [Flammable liquid] • Diethyl oxide • Dwuetylowy eter [Polish] • EINECS 200-467-2 • Etere etilico [Italian] • Ethane, 1,1prime-oxybis- • Ether • Ether [JAN] • Ether ethylique [French] • Ether, ethyl • Ethyl ether • Ethyl ether (8CI) • Ethyl ether, tech. • Ethyl oxide • HSDB 70 • NSC 100036 • Oxyde dprimeethyle [French] • Pronarcol • RCRA waste no. U117 • RCRA waste number U117 • Solvent ether • UN1155 • Alcohols, C7-21, ethoxylated • (C16-C22) Alkyl alcohol, ethoxylate • Alcohols, C16-22, ethoxylated • C16-22 Alkyl alcohol ethoxylate • 472484_SIAL • C13240 • 31671_FLUKA • 91238_FLUKA • 32203_RIEDEL • 24004_RIEDEL • 31680_FLUKA • D01772 • Ether (JP15/USP) • Linear (C8-C22) alkyl alcohol, ethoxylated • 309958_ALDRICH • 31683_FLUKA • 309966_ALDRICH • ZINC01657408 • Diaethylaether • 1,1prime-oxydiethane • 296082_ALDRICH • (C14-C26) Alkyl alcohol ethoxylate • InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H • 31685_FLUKA |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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