C17H20N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)83FR
FormulaC17H20N2O5
IUPAC InChI Key
JRZYDSARXPRVQB-FPMFFAJLSA-N
IUPAC InChI
InChI=1S/C17H20N2O5/c1-11-14-13(19(15(11)20)17(22)23-2)8-9-18(14)16(21)24-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+/m0/s1
IUPAC Name
O4-methyl O1-(phenylmethyl) (3aS,6S,6aR)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
Common Name
Canonical SMILES (Daylight)
COC(=O)N1[C@H]2CCN([C@@H]2[C@@H](C1=O)C)C(=O)OCc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769297
ChEMBL ID 298170
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 Time2:44:43 (hh:mm:ss)

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