C18H18N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SGJA
FormulaC18H18N4O3
IUPAC InChI Key
GRUZYZDEMCYZDL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N4O3/c1-24-13-9-7-12(8-10-13)11-15-17(23)20-18(22-21-15)19-14-5-3-4-6-16(14)25-2/h3-10,23H,11H2,1-2H3,(H,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)CC1=NN=[C](=[N]=C1O)Nc1ccccc1OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734424
ChEMBL ID 1705028
Visibility Public
Molecule Tags

Format

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:36:05 (hh:mm:ss)

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