C17H22N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RLGB
FormulaC17H22N2O
IUPAC InChI Key
ADXDMWLQQWGDOX-XPKDYRNWSA-N
IUPAC InChI
InChI=1S/C17H22N2O/c1-11(2)10-18-17(20)16-14-8-5-7-12(14)13-6-3-4-9-15(13)19-16/h3-7,9,11-12,14,16,19H,8,10H2,1-2H3,(H,18,20)/t12-,14-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(CNC(=O)[C@H]1Nc2ccccc2[C@@H]2[C@H]1CC=C2)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572508
ChEMBL ID 1308231
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1:02:23 (hh:mm:ss)

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