C20H17N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FPVW
FormulaC20H17N5O2S
IUPAC InChI Key
FXYLYPJQAQPFRO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20N5O2S/c26-7-1-2-15-10-16(13-21-12-15)18-14-23-20(28-18)24-19-11-17(3-4-22-19)25-5-8-27-9-6-25/h3-4,10,12-14,26H,5-9,11H2,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC#Cc1cncc(c1)c1cnc(s1)NC1=[N]=CC=C(C1)N1CCOCC1
Number of atoms45
Net Charge-2
Forcefieldmultiple
Molecule ID2016785
ChEMBL ID 2011343
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 Time1:49:13 (hh:mm:ss)

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