C17H14N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FPQ6
FormulaC17H14N4O
IUPAC InChI Key
MCWBIOWRLJBFJO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14N4O/c1-11-17(19-20-21(11)14-3-2-8-18-10-14)13-4-6-15-12(9-13)5-7-16(15)22/h2-4,6,8-10H,5,7H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCc2c1ccc(c2)[C]1=[N]=NN(C=1C)C1=CC=[CH]=[N]=C1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID369624
ChEMBL ID 577943
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1 day, 20:06:28 (hh:mm:ss)

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