C20H19N7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TSG5
FormulaC20H19N7O
IUPAC InChI Key
AOWBHEMQJZQSSG-JVWAILMASA-N
IUPAC InChI
InChI=1S/C20H21N7O/c1-2-28-12-4-6-15-14(10-12)19(22)13-5-3-11(9-17(13)24-15)26-27-16-7-8-18(21)25-20(16)23/h3-10,14,26H,2,21-23H2,1H3/b27-16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=[N]=C(/C(=N/Nc2cc3=[N]=C4C=CC(=C[C@@H]4C(=c3cc2)N)OCC)/C=C1)N
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016744
ChEMBL ID 1324767
Visibility Public
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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 Time4:01:53 (hh:mm:ss)

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