C18H20N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OWBL
FormulaC18H20N4O
IUPAC InChI Key
CWYFDEYDWUQPLK-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)16-11-18(21-10-2-3-15(21)12-23)22-17(20-16)8-9-19-22/h4-9,11,15,23H,2-3,10,12H2,1H3/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1CCCN1C1=CC(=[N]=[C]2=CC=NN12)c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713646
ChEMBL ID 597252
Visibility Public
Molecule Tags

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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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Current Processing StateCompleted
Total Processing Time2:22:40 (hh:mm:ss)

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