| Package ID: 2915 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:53 |
| Modified at | 2016-09-03 23:10:53 |
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 | V72-pentyl_acetate.itp | 430c208c01b84d3fb2bd0b5d2907506f390ffabd |
| Structure | V72-pentyl_acetate.pdb | 8dbc8a160336380413d03e53a6bf9eb0ae7a3541 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 42C5153B9FFD9A46 |
| Displayed name | Pentyl acetate |
| Canonical IUPAC name | pentyl ethanoate |
| Formula | C7H14O2 |
| Molecular weight | 130.19 |
| Charge | 0 |
| Number of atoms | 23 |
| SMILES | C(=O)(OCCCCC)C |
| PubChem CID | 12348 |
| CAS RN | 628-63-7 |
| Other names | Pentyl acetate • acetic acid pentyl ester • acetic acid amyl ester • pentyl ethanoate • 628-63-7 • n-Amyl acetate • n-Pentyl acetate • n-Pentyl ethanoate • 109584_ALDRICH • 1-Pentanol acetate • 4-02-00-00152 (Beilstein Handbook Reference) • AI3-02729 • Acetate dprimeamyle [French] • Amyl acetate (commercial) • Amyl acetate, n- • Amyl acetates [UN1104] [Flammable liquid] • Amyl acetic ester • Amyl acetic ether • Amylazetat [German] • Amylester kyseliny octove [Czech] • BRN 1744753 • Caswell No. 049A • Dymon SWH Wasp & Hornet Spray • EINECS 211-047-3 • EPA Pesticide Chemical Code 000169 • HSDB 5126 • Holiday Pet Repellent • Holiday Repellent Dust • NSC 7923 • Octan amylu [Polish] • Prim-amyl acetate • Primary amyl acetate • UN1104 • n-Amyl acetate, normal • n-Amyl acetate, normal (natural) • 41464_FLUKA • ZINC01586314 • W504009_ALDRICH • InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H • 46022_FLUKA • 1-Pentanol, acetate • 1-Pentyl acetate • Acetate dprimeamyle • Acetic acid, amyl ester • Acetic acid, pentyl ester • Acetic acid, pentyl ester (mixed isomers) • Amyl acetate • Amyl acetate (mixed isomers) • Amylazetat • Banana oil • Birnenoel • NSC7923 • Octan amylu • Pear oil • Pent-Acetate • Pent-acetate 28 • WLN: 5OV1 |
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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