C18H19N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EXE9
FormulaC18H19N5O2
IUPAC InChI Key
XQCRLBSPAUUZLV-UYTDBDHRSA-N
IUPAC InChI
InChI=1S/C18H19N5O2/c1-10(2)25-17(24)15-11(3)22-18-20-9-21-23(18)16(15)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19,24H,1-3H3/b17-15+/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(O/C(=C/1\C(=[N]=[C]2=[N]=[CH]=NN2[C@H]1c1c[nH]c2c1cccc2)C)/O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824593
ChEMBL ID 3212977
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time2:08:26 (hh:mm:ss)

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