C21H13N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SIGD
FormulaC21H13N5O5
IUPAC InChI Key
DRQMCURYPIDBST-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H13N5O5/c27-18-11-5-1-3-7-15(11)30-9-13(18)17(20(29)22-21-23-25-26-24-21)14-10-31-16-8-4-2-6-12(16)19(14)28/h1-10,17H,(H2,22,23,24,25,26,29)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C(c1coc2c(c1=O)cccc2)c1coc2c(c1=O)cccc2)Nc1nnn[nH]1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825290
ChEMBL ID 3249199
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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Current Processing StateCompleted
Total Processing Time3:12:49 (hh:mm:ss)

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