C16H22N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FYSG
FormulaC16H22N2O2
IUPAC InChI Key
OMXBJJLSIPHZKY-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H22N2O2/c1-2-3-4-5-9-16(13-7-11-17-12-8-13)10-6-14(19)18-15(16)20/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,19,20)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC[C@@]1(CCC(=O)NC1=O)C1=CC=[N]=[CH]=C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402119
ChEMBL ID 441404
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:

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 Time1:04:22 (hh:mm:ss)

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