C18H18FN5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D1MZ
FormulaC18H18FN5O
IUPAC InChI Key
XEANZBDDEUWZMV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18FN5O/c19-13-5-6-17(20-11-13)24-9-7-23(8-10-24)12-16(25)18-14-3-1-2-4-15(14)21-22-18/h1-6,11H,7-10,12H2,(H,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CC=[C](=[N]=C1)N1CCN(CC1)CC(=O)c1n[nH]c2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748894
ChEMBL ID 2377616
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 Time4:28:03 (hh:mm:ss)

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