C17H20N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JWE8
FormulaC17H20N4O3
IUPAC InChI Key
ITUVEBAKPZTZTE-DPEHCCBOSA-N
IUPAC InChI
InChI=1S/C17H20N4O3/c1-11-14(16(22)24-12-6-3-2-4-7-12)15(13-8-5-9-23-13)21-17(20-11)18-10-19-21/h5,8-10,12,15,22H,2-4,6-7H2,1H3/b16-14+/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O/C(=C\1/C(=[N]=[C]2=[N]=[CH]=NN2[C@@H]1c1ccco1)C)/OC1CCCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823710
ChEMBL ID 3191798
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 Time4 days, 14:34:26 (hh:mm:ss)

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