C18H13N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)18YI
FormulaC18H13N5O
IUPAC InChI Key
XMYLDYJRLJTTMJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H15N5O/c24-11-13-2-1-3-14(8-13)15-9-17-18(20-12-21-23(17)10-15)22-16-4-6-19-7-5-16/h1-10,12,24H,11H2,(H,19,20,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cccc(c1)c1cn2c(c1)c(ncn2)Nc1ccncc1
Number of atoms37
Net Charge-2
Forcefieldmultiple
Molecule ID763352
ChEMBL ID 3326757
Visibility Public
Molecule Tags

Format

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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 Time11:09:01 (hh:mm:ss)

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