C18H26FN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QMZB
FormulaC18H26FN3O4
IUPAC InChI Key
SIBSNPHTWFTYDB-VMUISCQSSA-N
IUPAC InChI
InChI=1S/C18H26FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h8,10-11,13-15,17H,3-7,9H2,1-2H3,(H,24,25)/t10-,11-,13+,14+,15-,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)[C@@H]1[C@@H](F)C[C@@H]2[C@H]3[C@@H]1OC[C@H](N3C=C(C2=O)C(=O)O)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1633614
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:04:00 (hh:mm:ss)

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