C15H22N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3JUK
FormulaC15H22N3O
IUPAC InChI Key
GQTGDZBHGKCXPT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H23N3O/c1-2-3-4-5-6-7-8-9-11-14(19)18-15-16-12-10-13-17-15/h2,10,12-13H,1,3-9,11H2,(H,16,18,19)
IUPAC Name
N-pyrimidin-2-ylundec-10-enamide
Common Name
Canonical SMILES (Daylight)
C=CCCCCCCCCC(=O)N[C]1=NC=CC=[N]=1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1572499
ChEMBL ID 1308113
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 Time1:02:40 (hh:mm:ss)

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