C16H21FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EPQQ
FormulaC16H21FN2O4
IUPAC InChI Key
UHPCLTGGFRIYBX-UNJYRZTGSA-N
IUPAC InChI
InChI=1S/C16H21FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h5,7-8,10-12,14H,2-4,6,18H2,1H3,(H,21,22)/t7-,8+,10+,11+,12+,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
F[C@@H]1C[C@@H]2[C@@H]3[C@@H]([C@@H]1C1(N)CC1)OC[C@@H](N3C=C(C2=O)C(=O)O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1640295
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 Time1:19:16 (hh:mm:ss)

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