N-(9H-Carbazol-9-ylcarbonyl)-L-alanine | C16H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)09UI
FormulaC16H14N2O3
IUPAC InChI Key
OQAXDYJOGFJALA-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C16H14N2O3/c1-10(15(19)20)17-16(21)18-13-8-4-2-6-11(13)12-7-3-5-9-14(12)18/h2-10H,1H3,(H,17,21)(H,19,20)/t10-/m0/s1
IUPAC Name
(2S)-2-(carbazole-9-carbonylamino)propanoic acid
Common NameN-(9H-Carbazol-9-ylcarbonyl)-L-alanine
Canonical SMILES (Daylight)
OC(=O)[C@@H](NC(=O)n1c2ccccc2c2c1cccc2)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335775
ChemSpider ID4578235
ChEMBL ID 1982011
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 13:42:28 (hh:mm:ss)

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