| Package ID: 2 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:02:34 |
| Modified at | 2016-09-03 23:02:34 |
Abstract | |
| The topology was generated using MOL2FF v0.111, with user-defined charges of 0.018 and -0.018 for carbon and chlorine atoms, respectively. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use. | |
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).
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Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | hexachlorobenzene_2.itp | dbf85d319d628018d166b5076cfea55ce9b9e657 |
| Structure | hexachlorobenzene_2.pdb | 672cbc99cb6d4e4dc5688fa8a4059bf7e7d9bee7 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 2B620E37AD969A5C |
| Displayed name | 1,2,3,4,5,6-hexachlorobenzene |
| Canonical IUPAC name | 1,2,3,4,5,6-hexakis(chloranyl)benzene |
| Formula | C6Cl6 |
| Molecular weight | 284.78 |
| Charge | 0 |
| Number of atoms | 12 |
| SMILES | ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl |
| PubChem CID | 8370 |
| CAS RN | 118-74-1 |
| Other names | 1,2,3,4,5,6-hexachlorobenzene • 118-74-1 • 4-05-00-00670 (Beilstein Handbook Reference) • AI 3.01719 • BRN 1912585 • Amatin • Anticarie • Benzene, hexachloro- • Bunt-cure • Bunt-no-more • Co-op Hexa • HCB • Hexa c.b. • Hexachlorbenzol • Julinprimes carbon chloride • NSC9243 • No Bunt • No Bunt 40 • No Bunt 80 • No Bunt Liquid • Pentachlorophenyl chloride • Perchlorobenzene • Phenyl perchloryl • Sanocide • Smut-Go • Snieciotox • WLN: GR BG CG DG EG FG • UN2729 • Voronit C • RCRA waste no. U127 • CCRIS 325 • NCGC00166224-01 • CEKU C.B. • Caswell No. 477 • Granox • EINECS 204-273-9 • AIDS-017533 • 45522_RIEDEL • ENT-1719 • RCRA waste number U127 • EPA Pesticide Chemical Code 061001 • PS690_SUPELCO • Esaclorobenzene [Italian] • ST5163515 • 48508_SUPELCO • C11042 • Hexachlorobenzene • Sanocid • Granox NM • AIDS017533 • HSDB 1724 • Saatbeizfungizid [German] • Hexa CB • Hexachlorbenzol [German] • 171050_ALDRICH • Hexachlorobenzene [BSI:ISO] • Hexachlorobenzene [UN2729] [Poison] • CHEBI:5692 • NSC 9243 |
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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