C16H17N6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O5KX
FormulaC16H17N6O3
IUPAC InChI Key
LCJCGWJQHRTZQY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N6O3/c1-23-11-5-8(6-12(24-2)13(11)25-3)20-9-4-10-14(17)21-16(18)22-15(10)19-7-9/h4-7,20H,17-18H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(NC2=CN=[C]3=[N]=[C](=[N]=C(C3=C2)N)N)cc(c1OC)OC
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1748965
ChEMBL ID 2382318
Visibility Public
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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 Time2:28:05 (hh:mm:ss)

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