C17H21N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0GLU
FormulaC17H21N2
IUPAC InChI Key
MWMQWJAIVWPKDG-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C17H21N2/c1-19-10-9-14-7-8-15(18)11-16(14)17(12-19)13-5-3-2-4-6-13/h2-8,11,17,19H,9-10,12,18H2,1H3/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCc2c([C@H](C1)c1ccccc1)cc(cc2)N
Number of atoms40
Net Charge1
Forcefieldmultiple
Molecule ID763323
Tautomer Group IDNone
ChEMBL ID 3325920
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:

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

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time11:09:24 (hh:mm:ss)

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