C18H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WZHI
FormulaC18H17N3O4
IUPAC InChI Key
ZIWWRJHSMVGGNO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O4/c1-2-10-21-12-7-4-3-6-11(12)15(23)14(18(21)25)17(24)20-16-13(22)8-5-9-19-16/h3-9,22-23H,2,10H2,1H3,(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCn1c(=O)c(C(=O)NC2=[N]=[CH]=CC=C2O)c(c2c1cccc2)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572486
ChEMBL ID 1307916
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:20:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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