(2-{[(2-Methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)methyl]aminoethyl)phosphonicacid | C12H15N2O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HADR
FormulaC12H15N2O5P
IUPAC InChI Key
NZAAEBSOVZXTTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N2O5P/c1-14-11(15)9-4-2-3-8(10(9)12(14)16)7-13-5-6-20(17,18)19/h2-4,13H,5-7H2,1H3,(H2,17,18,19)
IUPAC Name
Common Name(2-{[(2-Methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)methyl]aminoethyl)phosphonicacid
Canonical SMILES (Daylight)
OP(=O)(O)CCNCc1c2C(=O)N(C(=O)c2ccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332805
ChemSpider ID26633412
ChEMBL ID 1814095
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 Time1 day, 14:55:25 (hh:mm:ss)

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