C16H15N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ENIA
FormulaC16H15N5O3
IUPAC InChI Key
RFYKNUCYNZYPTR-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H15N5O3/c22-14(20-16-17-10-18-21-16)12(9-11-5-2-1-3-6-11)19-15(23)13-7-4-8-24-13/h1-8,10,12,21H,9H2,(H,19,23)(H,20,22)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@H](NC(=O)c1ccco1)Cc1ccccc1)NC1=[N]=[CH]=NN1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID272287
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:

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 Time4 days, 5:39:54 (hh:mm:ss)

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