| Package ID: 753 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:05:44 |
| Modified at | 2016-09-03 23:05:44 |
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 | ACY-neutral.itp | df692de18a06a022f85da9475d89236c934ebb46 |
| Structure | ACY-neutral.pdb | c36b471fc65ee9e3f1e68d1716476d750af18c9e |
Compound details |
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| Ligand code | ACY |
| Molecule identifier | FF0FA8CE5FD82FD9 |
| Displayed name | acetic acid |
| Canonical IUPAC name | ethanoic acid |
| Formula | C2H4O2 |
| Molecular weight | 60.05 |
| Charge | 0 |
| Number of atoms | 8 |
| SMILES | C(=O)(O)C |
| PubChem CID | 176 |
| CAS RN | 64-19-7 |
| Other names | acetic acid • ethanoic acid • 157090-22-7 • 207004-55-5 • 9035-69-2 • 64-19-7 • 68475-71-8 • 77671-22-8 • Vinegar acid • 71251_FLUKA • 45727_FLUKA • 34255_RIEDEL • 34256_RIEDEL • A9967_SIAL • CH3-COOH • CHEBI:15366 • ethoic acid • ACY • 380121_SIAL • 338826_SIAL • LS-1541 • Acetasol (TN) • Acetic acid (JP15/NF) • Acetic acid, glacial (USP) • D00010 • A6283_SIAL • 33206_RIEDEL • 40273_RIEDEL • 07692_FLUKA • 34254_RIEDEL • 33209_RIEDEL • 45730_FLUKA • NCIOpen2_000659 • W200603_ALDRICH • Carboxylic acids, C2-3 • W200611_ALDRICH • 45732_FLUKA • Acetic acid, propionic acid distillate • Acetic acid, aqueous solution • Acetic acid, diluted • Acide acetique • Acido acetico • Azijnzuur • Essigsaeure • NSC132953 • Octowy kwas • WLN: QV1 • 40209_RIEDEL • Pyroligneous acid • ACT • C00033 • Glacial acetic acid • 537020_SIAL • 46928_SUPELCO • 318590_ALDRICH • 38050_RIEDEL • NSC406306 • 38051_RIEDEL • LS-2535 • A8976_SIAL • 49199_FLUKA • NCIOpen2_000682 • 242853_SIAL • CARBOXYMETHYL GROUP • CBM • 320099_SIAL • Glacial acetic acid (JP15) • LMFA01010002 • 27218_RIEDEL • InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4 • 13669_FLUKA • Acetate standard for IC • Acetic acid solution • 27225_RIEDEL • ST5213882 • HSDB 40 • Cellulose diacetate [USAN] • Cellulose, diacetate • cellulose diacetate • Octowy kwas [Polish] • 4-02-00-00094 (Beilstein Handbook Reference) • AI3-02394 • Acetasol • Acetic acid (natural) • Acetic acid [JAN] • Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive] • Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive] • Acetic acid, glacial • Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive] • Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid • Acetic acid, water solutions • Acide acetique [French] • Acido acetico [Italian] • Azijnzuur [Dutch] • BRN 0506007 • CCRIS 5952 • Caswell No. 003 • EINECS 200-580-7 • EPA Pesticide Chemical Code 044001 • Essigsaeure [German] • Ethylic acid • FEMA No. 2006 • FEMA Number 2006 • 45725_FLUKA • Kyselina octova [Czech] • Methanecarboxylic acid • NSC 132953 • 45754_FLUKA • Otic Tridesilon • 45726_FLUKA • UN2789 • UN2790 |
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
"I Got a Forty Dollar Bill" (F. Zappa)
