(2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-phenylpropanoicacid | C18H18NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HSYE
FormulaC18H18NO4
IUPAC InChI Key
FMMCKONUOQGALJ-AIEDFZFUSA-N
IUPAC InChI
InChI=1S/C18H19NO4/c20-16-14-11-6-7-12(9-11)15(14)17(21)19(16)13(18(22)23)8-10-4-2-1-3-5-10/h1-5,11-15H,6-9H2,(H,22,23)/t11-,12+,13-,14-,15+/m0/s1
IUPAC Name
Common Name(2S)-2-[(1R,2R,6S,7S)-3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-3-phenylpropanoicacid
Canonical SMILES (Daylight)
OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)Cc1ccccc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID302701
ChemSpider ID10085588
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 Time9:30:12 (hh:mm:ss)

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