C16H17N9O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)URU6
FormulaC16H17N9O
IUPAC InChI Key
HUIBBUUUJHDLPE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17N9O/c1-24-14-12(20-16(24)25-9-8-19-23-25)13(17)21-15(22-14)18-7-6-10-2-4-11(26)5-3-10/h2-5,8-9,18,26H,6-7,17H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)CCN[C]1=[N]=[C](=[C]2=[N]=C(N(C2=[N]=1)C)N1N=[N]=[CH]=C1)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748945
ChEMBL ID 2381764
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time2:38:32 (hh:mm:ss)

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