C20H24FN3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QX6C
FormulaC20H24FN3O4
IUPAC InChI Key
SGDFZINZFPXJFY-ZETOZRRWSA-N
IUPAC InChI
InChI=1S/C20H24FN3O4/c1-10-6-15(10)24-9-13(20(26)27)18(25)12-7-14(21)17(19(28-3)16(12)24)23-5-4-22-11(2)8-23/h7,9-11,15,22H,4-6,8H2,1-3H3,(H,26,27)/t10-,11+,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(N2CCN[C@H](C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)[C@H]1C[C@H]1C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID714715
Tautomer Group IDNone
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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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 Time0:08:03 (hh:mm:ss)

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