C20H21FN6O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MQAE
FormulaC20H21FN6O5
IUPAC InChI Key
JGEHQQHDQDSLNL-LWKPJOBUSA-N
IUPAC InChI
InChI=1S/C20H24FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,15,17,22,26,29H,9H2,1-4H3,(H,24,30)/t15?,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=NN[C@@H](O1)/C(=N/C(C1=[N]=C([C@@H](NCc2ccc(cc2)F)O)C(=O)C(=O)N1C)(C)C)/O
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID698051
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:09:05 (hh:mm:ss)

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