| Package ID: 118 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:03:19 |
| Modified at | 2016-09-03 23:03:19 |
Abstract | |
| The topology was generated using MOL2FF v0.111, with user-defined charges. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use. | |
Chemical structure |
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General view |
Detailed view
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References |
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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 | xfer3-334_2.itp | f385ddb522bc0dc8bbdefbbcf3392607e29aa786 |
| Structure | xfer3-334_2.pdb | 9d050d919d247bc37f414cb140f57693e5a0eba1 |
Compound details |
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| Ligand code | UNL |
| Molecule identifier | BBBED2C1D19692CF |
| Displayed name | 1,2,3,4,7-pentachlorooxanthrene |
| Canonical IUPAC name | 1,2,3,4,7-pentakis(chloranyl)dibenzo-p-dioxin |
| Formula | C12H3Cl5O2 |
| Molecular weight | 356.42 |
| Charge | 0 |
| Number of atoms | 22 |
| SMILES | C3(=CC2=C(OC1=C(C(=C(C(=C1O2)Cl)Cl)Cl)Cl)C=C3)Cl |
| PubChem CID | 38254 |
| CAS RN | 39227-61-7 |
| Other names | 1,2,3,4,7-pentachlorooxanthrene • 39227-61-7 • 1,2,3,4,7-pentachloro dibenzo-p-dioxin • 1,2,3,4,7-PENTACHLORODIBENZO-P-DIOXIN • 1,2,3,4,7-Pentachlorodibenzo-para-dioxin • 1,2,3,4,7-Pentachlorodibenzodioxin • BRN 5114377 • Dibenzo-p-dioxin, 1,2,3,4,7-pentachloro- |
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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