| Package ID: 2788 | |
| Force-field: AMBER/GAFF | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:32 |
| Modified at | 2016-09-03 23:10:32 |
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_026_1.itp | 28c6e3020190f8ecf72352512104beacad2cb81f |
| Topology | SAMPL4_026_1.top | 721735169791efd1314bb66234d09fcf306fa9fa |
| Structure | SAMPL4_026_1.pdb | 2e3129cbad545748da50bb5df3612a03e5df9eae |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 8A9DD24512459625 |
| Displayed name | 2-Ethoxyethyl acetate |
| Canonical IUPAC name | 2-ethoxyethyl ethanoate |
| Formula | C6H12O3 |
| Molecular weight | 132.16 |
| Charge | 0 |
| Number of atoms | 21 |
| SMILES | C(OC(=O)C)COCC |
| PubChem CID | 8095 |
| CAS RN | 111-15-9 |
| Other names | 2-Ethoxyethyl acetate • acetic acid 2-ethoxyethyl ester • 2-ethoxyethyl ethanoate • 111-15-9 • ZINC01648161 • primeprimecellosolveprimeprime Acetate • .beta.-Ethoxyethyl acetate • 1-Acetoxy-2-ethoxyethane • 2-Aethoxy-aethylacetat • 2-Ethoxy-ethylacetaat • 2-Ethoxyethanol acetate • 2-Ethoxyethanol, ester with acetic acid • 2-Ethoxyethyle, acetate de • 2-Etossietil-acetato • Acetate dprimeethylglycol • Acetate de cellosolve • Acetate de lprimeether monoethylique de lprimeethylene-glycol • Acetato di cellosolve • Acetic acid, 2-ethoxyethyl ester • Aethylenglykolaetheracetat • CSAC • Cellosolve acetate • Ethanol, 2-ethoxy-, acetate • Ethoxyethyl acetate • Ethyl cellosolve acetaat • Ethyl cellosolve acetate • Ethyl glycol acetate • Ethylene glycol ethyl ether acetate • Ethylene glycol monoethyl ether acetate • Ethylglykolacetat • Glycol monoethyl ether acetate • NSC8658 • Octan etoksyetylu • Oxitol acetate • Oxytol acetate • Poly-Solv EE acetate • WLN: 2O2OV1 • 2-Aethoxy-aethylacetat [German] • 2-Ethoxy-ethylacetaat [Dutch] • 2-Ethoxyethylacetate • 2-Ethoxyethyle, acetate de [French] • 2-Ethoxyethylester kyseliny octove [Czech] • 2-Etossietil-acetato [Italian] • AI3-01955 (USDA) • Acetate dprimeethylglycol [French] • Acetate de cellosolve [French] • Acetate de lprimeether monoethylique de lprimeethylene-glycol [French] • Acetato di cellosolve [Italian] • Aethylenglykolaetheracetat [German] • BRN 1748677 • CCRIS 3286 • Celosolvacetat [Czech] • EGEEA • EINECS 203-839-2 • Ektasolve EE acetate solvent • Ethoxyethanol acetate • Ethoxyethanol, 2-, acetate • Ethyl cellosolve acetaat [Dutch] • Ethylene glycol monoethyl ether acetate [UN1172] [Flammable liquid] • Ethylene glycol monoethyl ether acetylated • Ethylene glycol monoethyl ether monoacetate • Ethyleneglycol monoethyl ether acetate • Ethylglycol acetate • Ethylglykolacetat [German] • Glycol ether EE acetate • HSDB 539 • NSC 8658 • Octan etoksyetylu [Polish] • UN1172 • 109967_ALDRICH • NCGC00091657-01 • 00820_FLUKA |
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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