(E,Z)-bastadin19 | C34H27Br5N4O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7AKC
FormulaC34H27Br5N4O8
IUPAC InChI Key
AHBBQQLIUBAPCY-HQTCRMEMSA-N
IUPAC InChI
InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+
IUPAC Name
Common Name(E,Z)-bastadin19
Canonical SMILES (Daylight)
O/N=C\1/Cc2cc(Br)c(Oc3cc(cc(c3O)Br)C/C(=N\O)/C(=O)NCCc3cc(c(c(c3)Br)O)Oc3ccc(CCNC1=O)cc3Br)c(c2)Br
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID304206
ChemSpider ID23326973
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:08 (hh:mm:ss)

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