| Package ID: 1936 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:24 |
| Modified at | 2016-09-03 23:08:24 |
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 | MOH.itp | 31b79ea736447e035ccd41486da196a09680aae1 |
| Structure | MOH.pdb | 241ce87a2a2046e60ea7083942a32321c88cb342 |
Compound details |
|
| Ligand code | MOH |
| Molecule identifier | D6A723456019DA99 |
| Displayed name | methanol |
| Canonical IUPAC name | methanol |
| Formula | CH4O |
| Molecular weight | 32.04 |
| Charge | 0 |
| Number of atoms | 6 |
| SMILES | CO |
| PubChem CID | 887 |
| CAS RN | 67-56-1 |
| Other names | methanol • 54841-71-3 • 67-56-1 • 633240_ALDRICH • 651133_ALDRICH • Columbian spirits • Alcool methylique • Alcool metilico • Colonial spirit • Columbian spirit • Columbian spirits • Metanolo • Methanol-water mixture • Methyl hydroxide • Methylalkohol • Methylol • Metylowy alkohol • Monohydroxymethane • NSC85232 • Pyroxylic spirit • WLN: Q1 • Wood naphtha • Wood spirit • 646377_ALDRICH • 154903_SIAL • METOH • MeOH • carbinol • methyl alcohol • wood alcohol • CHEBI:30879 • AIDS-122685 • AIDS122685 • D02309 • Methyl alcohol (NF) • 34966_RIEDEL • HYD-CH2 • 34885_RIEDEL • 650609_ALDRICH • 65554_FLUKA • 65542_FLUKA • 667390_ALDRICH • ST5214368 • Wood • c0132 • MOH • M1770_SIGMA • 82762_FLUKA • CH3OH • CHEBI:17790 • 179337_SIAL • M1775_SIGMA • CHEBI:15734 • 34670_RIEDEL • Methanol with 0.1% ammonium acetate • Methanol with 0.1% trifluoroacetic acid • 34671_RIEDEL • Methanol with 0.1% formic acid • 1-Alcohol • 632457_ALDRICH • Primary alcohol • Methanol cluster • Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison] • Solutions, Bieleskiprimes • 34672_RIEDEL • Methanol with 0.1% acetic acid • 32213_RIEDEL • AI3-00409 • Alcohol, methyl • Alcool methylique [French] • Alcool metilico [Italian] • Bieleskiprimes solution • CCRIS 2301 • Caswell No. 552 • Coat-B1400 • Colonial spirits • EINECS 200-659-6 • EPA Pesticide Chemical Code 053801 • Eureka Products Criosine Disinfectant • Eureka Products, Criosine • Freers Elm Arrester • HSDB 93 • Ideal Concentrated Wood Preservative • Metanol [Spanish] • Metanolo [Italian] • Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison] • Methyl hydrate • Methylalkohol [German] • Metylowy alkohol [Polish] • NSC 85232 • Pyroxylic spirits • RCRA waste no. U154 • RCRA waste number U154 • Surflo-B17 • UN1230 • Wilbur-Ellis Smut-Guard • X-Cide 402 Industrial Bactericide • 577898_ALDRICH • 632546_ALDRICH • RFPDX@ • OXYMETHYLENE BRIDGING GROUP • 34898_RIEDEL • a primary alcohol • OMB • 524565_ALDRICH • JandaJel-OH • 524573_ALDRICH • 34974_RIEDEL • 414719_ALDRICH • 524581_ALDRICH • METHOXY GROUP • OME • 414794_ALDRICH • 414816_ALDRICH • 439193_SIAL • 40217_RIEDEL • 662186_ALDRICH • NCGC00091172-01 • 34860_SIAL • 34940_RIEDEL • 34485_RIEDEL • 494437_ALDRICH • primary alcohols • 34741_RIEDEL • HYDRANAL-Methanol dry • 322415_ALDRICH • 34802_RIEDEL • HYDRANAL-Water-in-methanol Standard 5.00 • Methanol solution • 179957_ALDRICH • 40296_RIEDEL • 650161_ALDRICH • Acetonitrile:Methanol solution • 650188_ALDRICH • Dimethyl sulfoxide:Methanol solution • 650196_ALDRICH • Dichloromethane:Methanol solution • 644374_ALDRICH • 676780_SIAL • 24229_RIEDEL • C00132 • InChI=1/CH4O/c1-2/h2H,1H |
License |
||
| 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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