C15H16F2N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4YBO
FormulaC15H16F2N4O3
IUPAC InChI Key
OLMHHWVZCXMGGK-IENPIDJESA-N
IUPAC InChI
InChI=1S/C15H18F2N4O3/c16-2-4-21-7-10(15(23)24)12(22)9-5-11(17)14(19-13(9)21)20-3-1-8(18)6-20/h5,7-9H,1-4,6H2,18H3,(H,23,24)/t8-,9?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCN1C=C(C(=O)O)C(=O)[C@@H]2C1=[N]=C(N1CC[C@@H](C1)[NH3])C(=C2)F
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164065
ChEMBL ID 288879
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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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 Time3:04:22 (hh:mm:ss)

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