(−)-Methylenedioxymethamphetamine | C11H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31R1
FormulaC11H15NO2
IUPAC InChI Key
SHXWCVYOXRDMCX-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m1/s1
IUPAC Name
(2R)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
Common Name(−)-Methylenedioxymethamphetamine
Canonical SMILES (Daylight)
CN[C@@H](Cc1ccc2c(c1)OCO2)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID2051298
ChemSpider ID580842
ChEMBL ID 382757
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 (ωB97X/6-31G*) DFT (ωB97X/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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 7:52:40 (hh:mm:ss)

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