C18H19N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GTFX
FormulaC18H19N2O
IUPAC InChI Key
IIFKTBIXAADUDR-WMCAAGNKSA-N
IUPAC InChI
InChI=1S/C18H20N2O/c1-20-8-7-14-9-18-17(19-12-21-18)10-15(14)16(11-20)13-5-3-2-4-6-13/h2-6,9-10,12,14,16,20H,7-8,11H2,1H3/t14?,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CC[C@H]2C(=CC3=[N]=COC3=C2)[C@@H](C1)c1ccccc1
Number of atoms40
Net Charge1
Forcefieldmultiple
Molecule ID763325
Tautomer Group IDNone
ChEMBL ID 3325925
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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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 Time11:48:36 (hh:mm:ss)

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