C14H17BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A0QG
FormulaC14H17BrN2O2
IUPAC InChI Key
FAWBDXMORMETMR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17BrN2O2/c1-3-14(18)16-6-7-17-12-9-11(19-2)5-4-10(12)8-13(17)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)
IUPAC Name
N-[2-(2-bromo-6-methoxyindol-1-yl)ethyl]propanamide
Common Name
Canonical SMILES (Daylight)
CCC(=O)NCCn1c(Br)cc2c1cc(OC)cc2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350825
ChEMBL ID 33006
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, 2:10:02 (hh:mm:ss)

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