C30H27BrCl2O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E438
FormulaC30H27BrCl2O8
IUPAC InChI Key
VBPSRGCJSHVRCC-BJLXPSRBSA-N
IUPAC InChI
InChI=1S/C30H27BrCl2O8/c1-11-7-12(39-4)8-15(40-5)18(11)13-9-16(41-6)23(32)14-10-17-29(2,3)21-20(25(34)24(33)26(35)22(21)31)28(37)30(17,38)27(36)19(13)14/h7-9,17,34-35,38H,10H2,1-6H3/t17-,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(C)c(c(c1)OC)c1cc(OC)c(c2c1C(=O)[C@@]1([C@H](C2)C(C)(C)c2c(C1=O)c(O)c(c(c2Br)O)Cl)O)Cl
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID366438
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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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 Time0:08:22 (hh:mm:ss)

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