C18H20N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R32P
FormulaC18H20N3
IUPAC InChI Key
VZABJRNUQANYEI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N3/c1-20-10-12-21(13-11-20)17-8-9-19-18-15-5-3-2-4-14(15)6-7-16(17)18/h2-9,16,20H,10-13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCN(CC1)C1=CC=[N]=C2[C@@H]1C=Cc1c2cccc1
Number of atoms41
Net Charge1
Forcefieldmultiple
Molecule ID1164089
ChEMBL ID 41256
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 Time3:42:04 (hh:mm:ss)

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