| Package ID: 2226 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:09:05 |
| Modified at | 2016-09-03 23:09:05 |
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 | PL3.itp | 2d86db3e59b2dc121da2b51655935a3476b53eff |
| Structure | PL3.pdb | 045850dbbeb5af0c702252da692aa0bdfc4bd709 |
Compound details |
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| Ligand code | PL3 |
| Molecule identifier | D286E8598053E018 |
| Displayed name | Hexadecan-1-ol |
| Canonical IUPAC name | hexadecan-1-ol |
| Formula | C16H34O |
| Molecular weight | 242.44 |
| Charge | 0 |
| Number of atoms | 51 |
| SMILES | C(O)CCCCCCCCCCCCCCC |
| PubChem CID | 2682 |
| CAS RN | 124-29-8 |
| Other names | Hexadecan-1-ol • 36311-34-9 • 124-29-8 • 55069-45-9 • 8014-51-5 • 8023-37-8 • 8032-16-4 • 8032-17-5 • 8032-89-1 • 36653-82-4 • InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H • 1-Hexadecyl alcohol • Adol 52 • Adol 52 NF • Adol 520 • Adol 52NF • Adol 54 • Alcohol C-16 • Aldol 54 • Alfol 16 • Atalco C • CO-1670 • CO-1695 • Cachalot C-50 • Cachalot C-51 • Cachalot C-52 • Cetaffine • Cetal • Cetalol CA • Cetanol • Cetylic alcohol • Cetylol • Crodacol C • Crodacol-CAS • Crodacol-CAT • Cyclal cetyl alcohol • Dytol F-11 • Elfacos C • Ethal • Ethol • Hexadecyl alcohol • Hyfatol 16 • Lanol C • Lorol 24 • Loxanol K • Loxanol K extra • Loxanwachs SK • N-Hexadecanol • N-Hexadecyl alcohol • NSC4194 • Product 308 • Siponol CC • Siponol wax-A • n-1-Hexadecanol • n-Cetyl alcohol • n-Hexadecan-1-ol • AIDS-471017 • AIDS471017 • LMFA05000061 • ST075158 • H6800_SIAL • CHEBI:16125 • Cetylalkohol • 1-Hexadecanol • 16-Hexadecanol • C00823 • Cetyl alcohol • Hexadecanol • Palmityl alcohol • 258741_ALDRICH • 52238_FLUKA • 1-Cetanol • 1-Hexadecyl alc • 4-01-00-01876 (Beilstein Handbook Reference) • AI3-00755 • BRN 1748475 • C16 alcohol • Caswell No. 165D • Cetyl alcohol (hexadecanol) • EINECS 253-149-0 • EPA Pesticide Chemical Code 001508 • EPAL 16NF • FEMA No. 2554 • FEMA Number 2554 • Fatty alcohol(C16) • HSDB 2643 • Hexadecanol (VAN) • Hexadecyl alcohol, normal • Hyfatol • NSC 4194 • Normal primary hexadecyl alcohol • SSD RP • 68824_FLUKA • EINECS 252-964-9 • Isocetyl alcohol • Isohexadecanol • Isohexadecyl alcohol • Cetanol (JP15) • Cetanol (TN) • Cetyl alcohol (NF) • D00099 • 1-Hexanedecanol • W255408_ALDRICH • NCGC00159368-02 • NCGC00159368-04 • 03884_FLUKA • NCGC00159368-03 |
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
"God is a DJ" (Faithless)
