| Package ID: 2923 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:54 |
| Modified at | 2016-09-03 23:10:54 |
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 | V90-difluorodichloromethane.itp | 988f4b626f483f6833eced8b227a38b9c82b7527 |
| Structure | V90-difluorodichloromethane.pdb | 36e779177bc90bd25feb55ef65fbf0b02c6a92c9 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | 070958C9D346A30C |
| Displayed name | dichloro-difluoromethane |
| Canonical IUPAC name | bis(chloranyl)-bis(fluoranyl)methane |
| Formula | CCl2F2 |
| Molecular weight | 120.91 |
| Charge | 0 |
| Number of atoms | 5 |
| SMILES | ClC(Cl)(F)F |
| PubChem CID | 6391 |
| CAS RN | 75-71-8 |
| Other names | dichloro-difluoromethane • dichloro-difluoro-methane • 185009-39-6 • 62185-71-1 • 75-71-8 • InChI=1/CCl2F2/c2-1(3,4) • D03789 • Dichlorodifluoromethane (NF) • AI3-01708 • Algofrene type 2 • Arcton 12 • Arcton 6 • CCRIS 3501 • CFC 12 • CFC-12 • Caswell No. 304 • Chlorofluorocarbon 12 • DICHLORODIFLUOROMETHANE • Dichlorodifluoromethane [R12] [UN1028] [Nonflammable gas] • Diclorodifluometano [Spanish] • Difluorodichloromethane • Dwuchlorodwufluorometan [Polish] • Dymel 12 • EINECS 200-893-9 • EPA Pesticide Chemical Code 000014 • Electro-CF 12 • Eskimon 12 • F 12 • FC 12 • FCC 12 • FKW 12 • Fluorocarbon-12 • Forane 12 • Freon 12 • Freon F-12 • Frigen 12 • Genetron 12 • HSDB 139 • Halon • Halon 122 • Isceon 122 • Isotron 12 • Isotron 2 • Kaiser chemicals 12 • Ledon 12 • Methane, dichlorodifluoro- • Propellant 12 • R 12 (refrigerant) • R12 [UN1028] [Nonflammable gas] • RCRA waste no. U075 • RCRA waste number U075 • Refrigerant 12 • Refrigerant R 12 • UN1028 • Ucon 12 • Ucon 12/halocarbon 12 • dichloro(difluoro)methane |
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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