C40H38 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WOS3
FormulaC40H38
IUPAC InChI Key
SAZKKBFRUONKRL-USEUSAQFSA-N
IUPAC InChI
InChI=1S/C40H38/c1-6-17-33(18-7-1)21-16-28-38(35-22-10-3-11-23-35)31-40(37-26-14-5-15-27-37)32-39(36-24-12-4-13-25-36)30-29-34-19-8-2-9-20-34/h1-27,29-30,38-40H,28,31-32H2/b21-16-,30-29-/t38-,39+,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)/C=C\C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)/C=C\c1ccccc1
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID760727
Tautomer Group IDNone
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 Time0:08:08 (hh:mm:ss)

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