C21H30N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OO2T
FormulaC21H30N3O2
IUPAC InChI Key
MQGVBEHPKNXGBB-GHVJWSGMSA-N
IUPAC InChI
InChI=1S/C21H30N3O2/c1-5-6-16-25-20-11-7-18(8-12-20)22-23-19-9-13-21(14-10-19)26-17-15-24(2,3)4/h7-14H,5-6,15-17H2,1-4H3/b23-22+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOc1ccc(cc1)/N=N/c1ccc(cc1)OCC[N+](C)(C)C
Number of atoms56
Net Charge1
Forcefieldmultiple
Molecule ID329700
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:01:48 (hh:mm:ss)

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