C21H19N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KWSR
FormulaC21H19N4O
IUPAC InChI Key
CDRIVDZETXIUJQ-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C21H20N4O/c1-26-16-11-9-15(10-12-16)20-18-8-4-6-14-5-2-3-7-17(14)19(18)24-21-22-13-23-25(20)21/h2-3,5,7,9-13,20H,4,6,8H2,1H3,(H,22,23,24)/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H]1C2=C(Nc3n1ncn3)c1ccccc1CCC2
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1937098
ChEMBL ID 1550099
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:43:09 (hh:mm:ss)

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