N-{[(5S)-3-(1H-Indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methylacetamide | C14H15N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GJPB
FormulaC14H15N3O3
IUPAC InChI Key
BPCWSAIDVXYWGP-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C14H15N3O3/c1-9(18)16-7-12-8-17(14(19)20-12)11-2-3-13-10(6-11)4-5-15-13/h2-6,12,15H,7-8H2,1H3,(H,16,18)/t12-/m0/s1
IUPAC Name
Common NameN-{[(5S)-3-(1H-Indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methylacetamide
Canonical SMILES (Daylight)
CC(=O)NC[C@@H]1OC(=O)N(C1)c1cc2c(cc1)[nH]cc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303928
ChemSpider ID23115188
ChEMBL ID 17000
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 Time1 day, 13:38:12 (hh:mm:ss)

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