C17H17N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V175
FormulaC17H17N3O5
IUPAC InChI Key
RQRWNPQTYRPNDY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17N3O5/c1-3-4-5-25-17(23)15-19-14-10(16(22)20-15)6-9-7-12(21)13(24-2)8-11(9)18-14/h6-8,21-22H,3-5H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)[C]1=[N]=[C](=C2[C](=[N]=1)=[N]=c1c(=C2)cc(c(c1)OC)O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402144
ChEMBL ID 94238
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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Current Processing StateCompleted
Total Processing Time2:23:02 (hh:mm:ss)

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