| Package ID: 419 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:04:59 |
| Modified at | 2016-09-03 23:04:59 |
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 | 1DO.itp | 433a545088141d1e5554bd967975c0d20c4f39d0 |
| Structure | 1DO.pdb | afcbe4fa95182f8f4c1673393eb936d360a9d749 |
Compound details |
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| Ligand code | 1DO |
| Molecule identifier | FC097334D8BD2961 |
| Displayed name | dodecan-1-ol |
| Canonical IUPAC name | dodecan-1-ol |
| Formula | C12H26O |
| Molecular weight | 186.34 |
| Charge | 0 |
| Number of atoms | 39 |
| SMILES | C(O)CCCCCCCCCCC |
| PubChem CID | 8193 |
| CAS RN | 112-53-8 |
| Other names | dodecan-1-ol • 8032-08-4 • 8032-09-5 • 8032-10-8 • 112-53-8 • 68551-07-5 • 1322-35-6 • 68855-55-0 • 8014-32-2 • 1-Hydroxydodecane • 4-01-00-01844 (Beilstein Handbook Reference) • AI3-00309 • Adol 10 • Adol 11 • Adol 12 • BRN 1738860 • C12 alcohol • CCRIS 662 • CO-1214 • CO-1214N • CO-1214S • Conol 20P • Conol 20PP • Dodecanol • Dodecanol, 1- • Dytol J-68 (VAN) • EINECS 203-982-0 • EPAL 12 • FEMA No. 2617 • FEMA Number 2617 • Fatty alcohol(C12) • HSDB 1075 • Hainol 12SS • n-Dodecyl alcohol • Lorol C 12 • Lorol C 12/98 • MA-1214 • NAA 42 • NSC 3724 • Nacol 12-96 • Undecyl carbinol • n-Lauryl alcohol, primary • LMFA05000001 • Lauroyl alcohol • SBB008734 • 1-Dodecyl alcohol • Alcohol C-12 • Alfol 12 • Hydroxydodecane • Cachalot l-50 • Cachalot l-90 • Co 12Co-1214Co-1214N • Co-1214S1-dodecanol • Dodecanol-1 • Duodecyl alcohol • Dytol J-68 • Karukoru 20 • Lauric alcohol • Laurinic alcohol • Lauryl 24 • Lorol • Lorol 11 • Lorol 5 • Lorol 7 • NSC3724 • Pisol • S 1298 • Sipol L12 • Siponol 25 • Siponol L2 • Siponol L5 • WLN: Q12 • n-Dodecan-1-ol • 1-Dodecanol • C02277 • Dodecyl alcohol • Dodecylalcohol • Lauryl alcohol • c0564 • NCGC00164341-01 • CHEBI:28878 • n-Lauryl alcohol • 126799_ALDRICH • 1DO • Alcohols, C8-18 • 44095_FLUKA • 443816_SIAL • AIDS-212984 • AIDS212984 • W261718_ALDRICH • 44100_FLUKA • n-Dodecanol |
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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