C24H24N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6O6N
FormulaC24H24N6O
IUPAC InChI Key
BPSXABLTFSEDLZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H26N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16,18-19,27H,9-12H2,1H3,(H,28,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)c1ccc(cc1)[C@H]1C=c2c(c[nH]c2=[N]=C1)NC(=O)[C@H]1C=CC=[N]=C1
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID313924
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:

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Data

Current Processing StateCompleted
Total Processing Time0:05:22 (hh:mm:ss)

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