C15H17N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SLYN
FormulaC15H17N3O5
IUPAC InChI Key
SAJRXSDPIRBZDT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N3O5/c1-16-14(19)21-8-11-12(9-22-15(20)17-2)23-13(18-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,19)(H,17,20)
IUPAC Name
[4-(methylcarbamoyloxymethyl)-2-phenyl-1,3-oxazol-5-yl]methyl N-methylcarbamate
Common Name
Canonical SMILES (Daylight)
CNC(=O)OC[C]1=[N]=C(OC=1COC(=O)NC)c1ccccc1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164102
ChEMBL ID 43126
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 Time3:44:03 (hh:mm:ss)

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