| Package ID: 1326 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:00 |
| Modified at | 2016-09-03 23:07:00 |
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 | EOH.itp | 3bd4a1c4a741e79866e7ff92fcebd78576a4f062 |
| Structure | EOH.pdb | 8a58823978429b7da4177038d95b0cc833edf699 |
Compound details |
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| Ligand code | EOH |
| Molecule identifier | E174572A915E4471 |
| Displayed name | ethanol |
| Canonical IUPAC name | ethanol |
| Formula | C2H6O |
| Molecular weight | 46.07 |
| Charge | 0 |
| Number of atoms | 9 |
| SMILES | C(O)C |
| PubChem CID | 702 |
| CAS RN | 64-17-5 |
| Other names | ethanol • 121182-78-3 • 64-17-5 • 8024-45-1 • 8000-16-6 • 68475-56-9 • 71076-86-3 • 71329-38-9 • Ethyl alcohol & water, 50% • Ethyl alcohol & water, 60% • Ethyl alcohol & water, 70% • Ethyl alcohol & water, 80% • Ethyl alcohol & water, 95% • Ethyl alcohol & water, 96% • Ethyl alcohol, anhydrous • Ethyl hydrate • Ethyl hydroxide • Ethylalcohol • Etylowy alkohol • Fermentation alcohol • Jaysol • Jaysol S • Molasses alcohol • NCI-C03134 • NSC85228 • Potato alcohol • SD Alchol 23-hydrogen • Spirits of wine • Spirt • Tecsol • Thanol • WLN: Q2 • Absolute ethyl alcohol • 459828_ALDRICH • 02878_FLUKA • 187380_ALDRICH • 02882_FLUKA • 02883_FLUKA • 459836_ALDRICH • UK Industrial methylated spirit • 02884_FLUKA • Alcare Hand Degermer • (C6-C9)Alkyl alcohol • Alcohols, C6-9 • 02890_FLUKA • 34963_RIEDEL • D00068 • Dehydrated ethanol (JP15) • Dehydrated ethanol (TN) • 02891_FLUKA • 676829_SIAL • Alcohols, C1-3 • Anti-EphB1 (ELK Receptor)-CY antibody produced in sheep • Higher alcohol distillate • E7517_SIGMA • 02875_FLUKA • [CH2Me(OH)] • c0038 • cologne spirits (alcohol) • sd alcohol 23-hydrogen • spirit • D06542 • Ethanol (JP15) • Ethanol (TN) • EOH • 24102_RIEDEL • 41322_FLUKA • EOX • ETHYLOXY GROUP • 24103_RIEDEL • 39278_FLUKA • 02877_FLUKA • CDA 19 • 270741_ALDRICH • 24105_RIEDEL • 493511_SIAL • alcohol etilico • 493538_ALDRICH • 277649_ALDRICH • Ethanol Fixative 80% v/v • 24106_RIEDEL • 493546_ALDRICH • AIDS006139 • OXA • OXYDIMETHYLENE GROUP • 32294_RIEDEL • 32205_RIEDEL • HYDROXYETHYL GROUP • Ethicap • 02857_FLUKA • 29221_FLUKA • 40210_RIEDEL • 02858_FLUKA • 245119_ALDRICH • Alcohols, C>30 • 24194_RIEDEL • SY Fresh M • 02870_FLUKA • Duplicating Fluid 100C.NPA • 02860_FLUKA • 32221_RIEDEL • AIDS-006139 • QMHAIh@ • Esumiru WK 88 • 459844_SIAL • 100C.NPA • C2H5OH • CHEBI:16236 • C00469 • Dehydrated ethanol • Methylcarbinol • etanol • spiritus vini • 48075_SUPELCO • InChI=1/C2H6O/c1-2-3/h3H,2H2,1H • ETOH • absolute alcohol • alcohol • Alkohol • Anhydrol • 2858_SIGMA • Cologne spirit • Hinetoless • Methylated spirit • [OEtH] • Alcohol (USP) • 1-Hydroxyethane • AI3-01706 • Aethanol [German] • Aethylalkohol [German] • Alcohol (ethyl alcohol) • Alcohol dehydrated • Alcohol, ethyl • Alcool ethylique [French] • Alcool etilico [Italian] • Alkohol [German] • Alkoholu etylowego [Polish] • CCRIS 945 • Caswell No. 430 • Denatured alcohol • Distilled spirits • EINECS 200-578-6 • EPA Pesticide Chemical Code 001501 • Etanolo [Italian] • Ethanol solution • Ethanol, undenatured • Ethyl alcohol and water • Ethyl alcohol anhydrous • Ethyl alcohol in alcoholic beverages • Ethyl alcohol usp • Ethyl alcohol, undenatured • Ethylalcohol [Dutch] • Etylowy alkohol [Polish] • FEMA No. 2419 • FEMA Number 2419 • HSDB 82 • Hydroxyethane • NSC 85228 • AHD 2000 • SDM No. 37 • Tecsol C • Ethanol (9CI) • 02483_FLUKA • Ethyl alcohol (6CI,7CI,8CI) • E2385_SIGMA • IMS 99 • Infinity Pure • Lux • SDA 3A • SDA 40-2 • Ethanol standards 10% (v/v) • Sekundasprit • Synasol • 458600_ALDRICH • NCGC00091458-01 • Anhydrol PM 4085 • E7023_ALDRICH • Anhydrous alcohol • E7148_ALDRICH • 02865_FLUKA • 02851_FLUKA • 02853_FLUKA • 34870_SIAL • CDA 19-200 • 02854_FLUKA • Dehydrated alcohol • 02855_FLUKA • Desinfektol EL • 02856_FLUKA • ZINC04795012 • EINECS 270-649-4 • Absolute ethanol • Aethanol • Aethylalkohol • Alcohol, anhydrous • Alcohol, dehydrated • Alcohol, diluted • Alcohols • Alcool ethylique • Alcool etilico • Algrain • ethyl alcohol • grain alcohol • Cologne spirits • Denatured alcohol CD-10 • Denatured alcohol CD-5 • Denatured alcohol CD-5a • Denatured alcohol SD-1 • Denatured alcohol SD-13a • Denatured alcohol SD-17 • Denatured alcohol SD-23a • Denatured alcohol SD-28 • Denatured alcohol SD-30 • Denatured alcohol SD-39b • Denatured alcohol SD-39c • Denatured alcohol SD-3a • Denatured alcohol SD-40m • Denatured ethanol • Etanolo • Ethanol 200 proof • Ethyl alc • Ethyl alcohol & water, 10% • Ethyl alcohol & water, 20% • Ethyl alcohol & water, 30% • Ethyl alcohol & water, 40% • Ethyl alcohol & water, 5% |
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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