| Package ID: 2897 | |
| 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 | V40-methylpropanoate.itp | 5093a8f4fa3cb3861396c543dc77a63696efed27 |
| Structure | V40-methylpropanoate.pdb | 66be511b852f685cc7ac96813b61559a1678a47c |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 445270A525D69ADF |
| Displayed name | Methyl propanoate |
| Canonical IUPAC name | methyl propanoate |
| Formula | C4H8O2 |
| Molecular weight | 88.11 |
| Charge | 0 |
| Number of atoms | 14 |
| SMILES | C(=O)(OC)CC |
| PubChem CID | 11124 |
| CAS RN | 554-12-1 |
| Other names | Methyl propanoate • propanoic acid methyl ester • propionic acid methyl ester • 554-12-1 • Propionate de methyle • Propionic acid, methyl ester • WLN: 2VO1 • EINECS 209-060-4 • FEMA No. 2742 • FEMA Number 2742 • HSDB 5688 • AI3-10621 • Methyl propionate [UN1248] [Flammable liquid] • Methylester kyseliny propionove [Czech] • NSC 9375 • Propionate de methyle [French] • UN1248 • BRN 1737628 • 4-02-00-00704 (Beilstein Handbook Reference) • 81988_FLUKA • Methyl Propionate (natural) • W274208_ALDRICH • InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H • ZINC01699947 • 109258_ALDRICH • Methyl propionate • Methyl propylate • NSC9375 • Propanoic acid, methyl ester |
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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