C21H21N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)504R
FormulaC21H21N3O2
IUPAC InChI Key
FPVFVRLBDLZJFU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H21N3O2/c1-2-15-26-18-13-11-16(12-14-18)21(25)24-20-10-6-9-19(23-20)22-17-7-4-3-5-8-17/h3-14,22H,2,15H2,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc(cc1)C(=O)N[C]1=CC=CC(=[N]=1)Nc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022794
ChEMBL ID 2407138
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:43:30 (hh:mm:ss)

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