C20H22FN3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LMD1
FormulaC20H22FN3O5
IUPAC InChI Key
GORUOKGBFKARON-QWRGUYRKSA-N
IUPAC InChI
InChI=1S/C20H22FN3O5/c1-10-6-23(7-11(9-25)22-10)17-15(21)5-13-16(19(17)29-2)24(12-3-4-12)8-14(18(13)26)20(27)28/h5,8-12,22H,3-4,6-7H2,1-2H3,(H,27,28)/t10-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C[C@H]1N[C@@H](C)CN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID714717
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:58 (hh:mm:ss)

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