| Package ID: 2073 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:43 |
| Modified at | 2016-09-03 23:08:43 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
|
General view |
Detailed view
|
References |
|
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 | OCA-neutral.itp | 4086b6221b278a4f1d51db8ea730228e147e58d1 |
| Structure | OCA-neutral.pdb | ed2b8ffdf369880366c24b61d45993453f128702 |
Compound details |
|
| Ligand code | OCA |
| Molecule identifier | 8154C636D27F47B7 |
| Displayed name | octanoic acid |
| Canonical IUPAC name | octanoic acid |
| Formula | C8H16O2 |
| Molecular weight | 144.21 |
| Charge | 0 |
| Number of atoms | 26 |
| SMILES | C(=O)(O)CCCCCCC |
| PubChem CID | 379 |
| CAS RN | 124-07-2 |
| Other names | octanoic acid • caprylic acid • 68937-74-6 • 18312-04-4 • 124-07-2 • W279927_ALDRICH • CHEBI:28837 • Octansaeure • LS-691 • O3907_ALDRICH • AIDS-006110 • EINECS 273-085-7 • Fatty acids, C6-10 • Fatty acids, C6-1O • NCGC00090957-02 • NCGC00090957-01 • C2875_SIGMA • OCA • LMFA01010008 • 0ctanoic acid • Enantic acid • NSC5024 • Octanoic acid (mixed isomers) • Octic acid • WLN: QV7 • n-Octoic acid • 4-02-00-00982 (Beilstein Handbook Reference) • AI3-04162 • Acide octanoique [French] • Acido octanoico [Spanish] • Acidum octanocium [Latin] • BRN 1747180 • CCRIS 4689 • Caprylic acid (natural) • Caprylsaeure • EINECS 204-677-5 • FEMA No. 2799 • HSDB 821 • Hexacid 898 • Kyselina kaprylova [Czech] • NSC 5024 • Octanoic acid [USAN:INN] • NCIOpen2_002902 • 1-heptanecarboxylic acid • C-8 acid • CPD-195 • capryloate • n-caprylic acid • n-octanoic acid • n-octylic acid • neo-fat 8 • AIDS006110 • octoic acid • Kaprylsaeure • 27633_RIEDEL • C06423 • Octylic acid • 21650_FLUKA • OCTANOIC ACID (CAPRYLIC ACID) • 21639_FLUKA • Acid C-8 • W279900_ALDRICH • D05220 • Octanoic acid (USAN) • NCIOpen2_009358 • CH3-[CH2]6-COOH |
License |
||
| 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
"Why Weren't You at My Funeral ?" (G. Groenhof)
