C19H22FN6O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T4ZE
FormulaC19H22FN6O2
IUPAC InChI Key
AQBIGRHWFLBNLZ-LYKKTTPLSA-N
IUPAC InChI
InChI=1S/C19H23FN6O2/c20-12-2-1-3-14(8-12)26-18-15-9-13(4-5-17(15)24-11-25-18)22-6-7-23-19(28)16(21)10-27/h1-5,8-9,11,15-16,22,26-27H,6-7,10H2,21H3,(H,23,28)/t15?,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](C(=O)NCCNC1=C[C@H]2C(=[N]=[CH]=[N]=C2Nc2cccc(c2)F)C=C1)[NH3+]
Number of atoms50
Net Charge1
Forcefieldmultiple
Molecule ID598177
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:

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 Time11:56:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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