C22H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y0JD
FormulaC22H21NO4
IUPAC InChI Key
DHUONFGEZUEDGK-KDURUIRLSA-N
IUPAC InChI
InChI=1S/C22H21NO4/c1-14-9-11-15(12-10-14)22(26)27-17-6-4-5-16(13-17)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3/t18-,19+
IUPAC Name
[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C(=O)Oc1cccc(c1)N1C(=O)[C@@H]2[C@H](C1=O)CCCC2
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1156758
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time4:48:24 (hh:mm:ss)

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