C21H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QSKZ
FormulaC21H15NO2
IUPAC InChI Key
ZNIQDBVATXDCBV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15NO2/c1-3-7-18-15(5-1)17(16-6-2-4-8-19(16)22-18)11-14-9-10-20-21(12-14)24-13-23-20/h1-10,12H,11,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=CC=[C]2=[N]=c3c(=C(C2=C1)Cc1ccc2c(c1)OCO2)cccc3
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID524618
ChEMBL ID 99963
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 Time34 days, 22:59:59 (hh:mm:ss)

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