C17H12N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PP2R
FormulaC17H12N2O
IUPAC InChI Key
KFGPDFWWTNSMLP-UVTDQMKNSA-N
IUPAC InChI
InChI=1S/C17H12N2O/c20-17-14(13-6-2-4-8-16(13)19-17)10-12-9-11-5-1-3-7-15(11)18-12/h1-10,18H,(H,19,20)/b14-10-
IUPAC Name
(3Z)-3-(1H-indol-2-ylmethylidene)-1H-indol-2-one
Common Name
Canonical SMILES (Daylight)
O=C1Nc2c(/C/1=C/c1cc3c([nH]1)cccc3)cccc2
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID367034
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 days, 11:18:05 (hh:mm:ss)

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