| Package ID: 1655 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:45 |
| Modified at | 2016-09-03 23:07:45 |
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 | IPH.itp | 45b23d37ad7025e8c15b52befd1d4284d067679a |
| Structure | IPH.pdb | d2f9f2556c1a659e8ae10ef90710b554747b3686 |
Compound details |
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| Ligand code | IPH |
| Molecule identifier | BFD3F6DE1143CD47 |
| Displayed name | PHENOL |
| Canonical IUPAC name | phenol |
| Formula | C6H6O |
| Molecular weight | 94.11 |
| Charge | 0 |
| Number of atoms | 13 |
| SMILES | OC1=CC=CC=C1 |
| PubChem CID | 996 |
| CAS RN | 108-95-2 |
| Other names | PHENOL • 1336-35-2 • 108-95-2 • 63496-48-0 • 73607-76-8 • 61788-41-8 • 14534-23-7 • 50356-25-7 • 8002-07-1 • 27073-41-2 • AIDS000352 • Phenol homopolymer • Phenosmolin • TEA polyphenol • P6471_SIGMA • Benzenol • C00146 • Hydroxybenzene • Phenic acid • Phenylic acid • Carbolsaeure • D06535 • Liquefied phenol • Liquefied phenol (JP15) • Liquefied phenol (TN) • Phenol, liquefied (USP) • D06536 • Phenol for disinfection • Phenol for disinfection (JP15) • Phenol for disinfection (TN) • Benzene, hydroxy- • CCRIS 504 • Liquified Phenol • P9346_SIAL • Bakerprimes p and s • AI3-01814 • Acide carbolique [French] • Phenol, chlorinated • Phenol, chloro derivs. • Carbolic oil • Carbolsaure [German] • Caswell No. 649 • EINECS 203-632-7 • EPA Pesticide Chemical Code 064001 • FEMA No. 3223 • Fenol [Dutch, Polish] • Fenolo [Italian] • HSDB 113 • Liquid phenol • NSC 36808 • Phenol (or solutions with 5% or more phenol) • Phenol [JAN] • Phenol alcohol • Phenol solutions [UN2821] [Poison] • Phenol, molten [UN2312] [Poison] • Phenol, pure • Phenol, solid [UN1671] [Poison] • Phenole [German] • NCGC00091454-01 • RCRA waste number U188 • UN 1671 (solid) • UN 2312 (molten) • UN1671 • UN2312 • UN2821 • Un 2812 (solution) • 185450_SIAL • 48556_SUPELCO • 48688_SUPELCO • c0128 • 328111_SIAL • Phenic • P3653_SIAL • Monohydroxy benzene • CHEBI:15882 • 46344_RIEDEL • Karbolsaeure • acide phenique • P1037_SIAL • carbolic acid • phenylalcohol • (14C)Phenol • Phenol, labeled with carbon-14 • ZINC00895069 • IPH • NCGC00091454-02 • NCGC00091454-03 • 35952_RIEDEL • D00033 • Paoscle (TN) • Phenol (JP15/USP) • Phenol (TN) • P4682_SIAL • 40063_SUPELCO • Phenol solution • Acide carbolique • Bakerprimes P & S liquid & Ointment • Bakerprimes P and S Liquid and Ointment • Carbolic acid, liquid • Fenol • Fenolo • Izal • Monohydroxybenzene • Monophenol • NCI-C50124 • NSC36808 • Oxybenzene • Paoscle • PhOH • Phenol (liquid) • Phenol, liquefied • Phenol, liquid • Phenol, synthetic • Phenole • Phenyl alcohol • Phenyl hydrate • Phenyl hydroxide • Phenylic alcohol • Synthetic phenol • WLN: QR • P4557_SIAL • W322318_ALDRICH • 52463_FLUKA • 297437_SIGMA • Phenol-UL-14C • C15584 • RCRA waste no. U188 • Fenosmolin • 564796_ALDRICH • Phenol, polymer-bound • 33517_RIEDEL • 16016_RIEDEL • 77607_FLUKA • 16017_RIEDEL • 77614_FLUKA • 16018_RIEDEL • P5566_SIAL • EINECS 262-972-4 • Phenol, sulfurated • ST5214353 • InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7 • LS-476 • AIDS-000352 • Fenosmoline • 242322_SIAL |
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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