C23H29FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RPKF
FormulaC23H29FN4O2
IUPAC InChI Key
CFRJWSAHQCVFMA-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C23H29FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16,21,25H,2-4,7-13H2,1H3/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc2c(c1)onc2[C@@H]1CCN(CC1)CCC1=C(C)N[C@@H]2N(C1=O)CCCC2
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID361895
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:08:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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