C17H18N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IQIF
FormulaC17H18N5O3
IUPAC InChI Key
VNZYDBXGGKDSFD-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C17H20N5O3/c18-17-19-8-14-15(21-17)22(11-20-14)7-6-12(9-23)10-25-16(24)13-4-2-1-3-5-13/h1-5,11-12,23H,6-10H2,(H2,18,19)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](COC(=O)c1ccccc1)CCN1C=[N]=C2C1=[N]=[C](=NC2)N
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769346
ChEMBL ID 299811
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time3:32:23 (hh:mm:ss)

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