C21H15ClN6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C71B
FormulaC21H15ClN6O
IUPAC InChI Key
RHEHIAFWIDJJLH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15ClN6O/c22-15-9-7-14(8-10-15)18-20(29)28(12-4-11-23)19-17(26-18)13-24-21(27-19)25-16-5-2-1-3-6-16/h1-3,5-10,13,25H,4,12H2
IUPAC Name
3-[6-(4-chlorophenyl)-7-oxo-2-(phenylamino)pteridin-8-yl]propanenitrile
Common Name
Canonical SMILES (Daylight)
N#CCCN1C2=[N]=[C](=[N]=[CH]=[C]2=[N]=C(C1=O)c1ccc(cc1)Cl)Nc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805119
ChEMBL ID 1593056
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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Current Processing StateCompleted
Total Processing Time5:03:42 (hh:mm:ss)

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