C21H26NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9EY0
FormulaC21H26NO4
IUPAC InChI Key
VDEMDNGRBZEGEP-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C21H26NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17,22H,7-9,12H2,1-4H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2CC[N@H+]3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
Number of atoms52
Net Charge1
Forcefieldmultiple
Molecule ID458951
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 Time0:03:12 (hh:mm:ss)

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