C17H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)902E
FormulaC17H21NO4
IUPAC InChI Key
CQBDPWQDIACQHQ-FDMDGMSGSA-N
IUPAC InChI
InChI=1S/C17H21NO4/c1-12(2)16(17(21)22)18-15(20)11-10-14(19)9-8-13-6-4-3-5-7-13/h3-9,12,16H,10-11H2,1-2H3,(H,18,20)(H,21,22)/b9-8+/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC([C@@H](C(=O)O)NC(=O)CCC(=O)/C=C/c1ccccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748933
ChEMBL ID 2381319
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 Time2:50:35 (hh:mm:ss)

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