| Package ID: 1163 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:06:38 |
| Modified at | 2016-09-03 23:06:38 |
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 | DE1.itp | d3f76d99c434512e3b32e5ff0bd07012f7c443b8 |
| Structure | DE1.pdb | 6336126c53d5f52d0869cbf57b0ea3b44c364a63 |
Compound details |
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| Ligand code | DE1 |
| Molecule identifier | 2D09B2CDFF2FADED |
| Displayed name | DECAN-1-OL |
| Canonical IUPAC name | decan-1-ol |
| Formula | C10H22O |
| Molecular weight | 158.28 |
| Charge | 0 |
| Number of atoms | 33 |
| SMILES | C(O)CCCCCCCCC |
| PubChem CID | 8174 |
| CAS RN | 112-30-1 |
| Other names | DECAN-1-OL • 85566-12-7 • 66455-17-2 • 112-30-1 • 70084-71-8 • 118374-94-0 • 36729-58-5 • NSC 406313 • Nacol 10-99 • Nonylcarbinol • Primary decyl alcohol • Royaltac • Royaltac M-2 • Royaltac-85 • Sipol L10 • T 148 • T-148 • T-148 (VAN) • n-Decan-1-ol • n-Decatyl alcohol • n-Decyl alcohol • n-Nonylcarbinol • W236500_ALDRICH • 1-Decanol • C01633 • n-Decanol • InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H • Emtrol 1601 • Decylic alcohol • Sprout-Off • 442539_SUPELCO • LMFA05000062 • 239763_ALDRICH • NSC406313 • Alcohols, C9-11 • 30608_FLUKA • Tobacco sucker control agent 504 • Tobacco sucker control agent 148 • WLN: Q10 • 150584_ALDRICH • NCGC00163764-02 • Alcohols, C8-10 • DE1 • CHEBI:28903 • Alfol 810 • DECYL ALCOHOL (mixed isomers) • Alcohols, C10-terpenoidal • Contak • Delete • EINECS 253-173-1 • Decanol (mixed isomers) • DECYLALCOHOL • Epal 810 • Emtrol 1630B • NCGC00163764-01 • EINECS 287-621-2 • 1-Decanol (natural) • 1-Hydroxydecane • 4-01-00-01815 (Beilstein Handbook Reference) • AI3-02173 • Agent 504 • Alcohol C-10 • Alfol 10 • Antak • BRN 1735221 • C 10 alcohol • C10 alcohol • CCRIS 654 • Capric alcohol • Caprinic alcohol • Caswell No. 275A • Conol 10N • DECYL, N- ALCOHOL • Decanol • Decanol (VAN) • Decyl alcohol • Dytol S-91 • EINECS 203-956-9 • EPA Pesticide Chemical Code 079038 • Epal 10 • FEMA No. 2365 • FEMA Number 2365 • Fatty alcohol(C10) • HSDB 1072 • Kalcohl 1098 • Kalcohl 10H • Lorol 22 |
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
"One Cross Each" (Monty Python)
