C17H17N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YW2M
FormulaC17H17N5O2
IUPAC InChI Key
VQHPTXQCTMEVKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N5O2/c1-23-16-12(10-19-17(21-16)24-2)14-20-13-8-5-9-18-15(13)22(14)11-6-3-4-7-11/h5,9-11H,3-4,6-8H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=[N]=[C](=NC=C1C1=[N]=C2C(=NC=CC2)N1C1CCCC1)OC
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1755198
ChEMBL ID 3359389
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:23:57 (hh:mm:ss)

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