Gramine | C11H14N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)63V5
FormulaC11H14N2
IUPAC InChI Key
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
IUPAC Name
1-(1H-indol-3-yl)-N,N-dimethylmethanamine
Common NameGramine
Canonical SMILES (Daylight)
CN(Cc1c[nH]c2c1cccc2)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID20928
ChemSpider ID6625
ChEMBL ID 254348
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1 day, 2:49:11 (hh:mm:ss)

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