C20H23N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YJ4Q
FormulaC20H23N4O2
IUPAC InChI Key
RUVKZLZMZYVNGO-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C20H24N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,15,21,23,25H,3-4,9-10H2,1-2H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[NH](CCN[C@@H]1C=CC2=[N]=Cn3c2c1c(=O)c1cc(O)ccc31)CC
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID517084
ChEMBL ID 338604
Clinial Phase (ChEMBL) 2
Visibility Public
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1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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