C18H18N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)96SO
FormulaC18H18N4O4
IUPAC InChI Key
YJIKRBLZLCJOPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N4O4/c23-17-14-3-1-2-12-10-13(22(25)26)11-15(16(12)14)18(24)21(17)9-8-20-6-4-19-5-7-20/h1-3,10-11,19H,4-9H2,(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1n(CCN2CCNCC2)c(=O)c2c3c1cccc3cc(c2)[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769073
ChEMBL ID 297402
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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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 Time3:52:02 (hh:mm:ss)

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