C16H18N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N3FC
FormulaC16H18N4O3
IUPAC InChI Key
YLQXPWLVMNEQBH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N4O3/c1-15(2)13(18-16(3,4)20(15)23)12(10-17)19(22)14(21)11-8-6-5-7-9-11/h5-9,12,22-23H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ON1C(C)(C)N=C(C1(C)C)[C@@H](C#N)N(O)C(=O)c1ccccc1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273190
ChEMBL ID 1983121
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 Time2:10:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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