| Package ID: 2731 | |
| Force-field: AMBER/GAFF | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:23 |
| Modified at | 2016-09-03 23:10:23 |
Abstract | |
| The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE. | |
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 | xfer3-305.itp | 7ad14f88eced53187782d68866d87e8388c584d0 |
| Topology | xfer3-305.top | 7ac60115025ea5ba23f6716517a69999df2442b5 |
| Structure | xfer3-305.pdb | 94b666d6a0a822bd2a01ac39455d5bf98c66d135 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | C7A7944E95EC5ADF |
| Displayed name | 1,1,1-Trichloroethane |
| Canonical IUPAC name | 1,1,1-tris(chloranyl)ethane |
| Formula | C2H3Cl3 |
| Molecular weight | 133.40 |
| Charge | 0 |
| Number of atoms | 8 |
| SMILES | C(C)(Cl)(Cl)Cl |
| PubChem CID | 6278 |
| CAS RN | 71-55-6 |
| Other names | 1,1,1-Trichloroethane • 74552-83-3 • 71-55-6 • 1,1,1-trichlorethane • CHEBI:36015 • 91099_FLUKA • 1,1,1-Trichloroethane, technical grade • 1,1,1-TCE • 1,1,1-Trichloraethan [German] • 1,1,1-Trichloroethane [UN2831] [Poison] • 1,1,1-Tricloroetano [Italian] • 4-01-00-00138 (Beilstein Handbook Reference) • AI3-02061 • BRN 1731614 • Baltana • CCRIS 1290 • CF 2 • Caswell No. 875 • Chlorothene SM • Cleanite • Dowclene LS • EINECS 200-756-3 • EPA Pesticide Chemical Code 081201 • Ethana NU • F 140a • Genklene LB • HCC 140a • HSDB 157 • ICI-CF 2 • Methyl chloroform • NSC 9367 • RCRA waste no. U226 • RCRA waste number U226 • Tafclean • Tcea • Three One A • Three One S • Trichloro-1,1,1-ethane [French] • Trichloroethane, 1,1,1- • Trichloromethylmethane • UN 2831 • UN2831 • alpha-T • alpha-Trichloroethane • 235571_ALDRICH • .alpha.-T • .alpha.-Trichloroethane • 1,1,1 Trichloroethane • 1,1,1-Trichloorethaan • 1,1,1-Trichloraethan • 1,1,1-Tricloroetano • Aerothene TT • Chloroethene NU • Chloroform, methyl- • Chlorotene • Chlorothane NU • Chlorothene • Chlorothene NU • Chlorothene VG • Chlorothene, inhibited • Chlorten • Ethane, 1,1,1-trichloro- • Inhibisol • Methylchloroform • Methyltrichloromethane • NCI-C04626 • NSC9367 • Solvent 111 • Trichloro-1,1,1-ethane • Trichloroethane • WLN: GXGG1 • 298999_ALDRICH • InChI=1/C2H3Cl3/c1-2(3,4)5/h1H • 02669_FLUKA • NCGC00091158-01 • NCGC00091158-02 • 48510U_SUPELCO • 402877_SIAL • c0892 |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | Antechamber/ACPYPE |
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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