C18H19N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)009Q
FormulaC18H19N5O
IUPAC InChI Key
RWRQQHHSBMYPDU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N5O/c1-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-17-19-21-23(20-17)18(24)22(2)3/h4-11H,12H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)c1ccc(cc1)C[C]1=[N]=NN(N=1)C(=O)N(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748855
ChEMBL ID 2376855
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 Time1:42:25 (hh:mm:ss)

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