C29H30N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RWK1
FormulaC29H30N2O2
IUPAC InChI Key
RUVOSAKCIFFPSC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H31N2O2/c1-28(2)14-15-29(3,4)22-17-25-20(16-21(22)28)26(18-10-12-19(13-11-18)27(32)33)30-23-8-6-7-9-24(23)31(25)5/h6-7,9-13,16-17H,8,14-15H2,1-5H3,(H,32,33)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1c2cc3c(cc2C(=[N]=C2C1=CC=CC2)c1ccc(cc1)C(=O)O)C(C)(C)CCC3(C)C
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID886619
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:04:16 (hh:mm:ss)

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