C14H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BE2B
FormulaC14H22N4O2
IUPAC InChI Key
XJOHTHLKVMRWJR-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C14H22N4O2/c1-10-8-11(2)16-13(15-10)18-6-7-20-14(3,9-18)12(19)17(4)5/h8H,6-7,9H2,1-5H3/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C(=O)[C@@]1(C)OCCN(C1)[C]1=[N]=C(C)C=[C](=[N]=1)C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633453
ChEMBL ID 3448677
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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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 Time3:15:56 (hh:mm:ss)

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