ZX1BF07532 | C15H14FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OQDS
FormulaC15H14FN3O2
IUPAC InChI Key
OLGDESGVPRPAQJ-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C15H14FN3O2/c1-19-15(11-3-4-13(20-2)12(16)9-11)21-14(18-19)10-5-7-17-8-6-10/h3-9,15H,1-2H3/t15-/m1/s1
IUPAC Name
Common NameZX1BF07532
Canonical SMILES (Daylight)
COc1ccc(cc1F)[C@H]1OC(=NN1C)C1=CC=[N]=[CH]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335573
ChemSpider ID338785
ChEMBL ID 1977245
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:12:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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