C14H17N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FDCW
FormulaC14H17N3O
IUPAC InChI Key
BNCDDXKYPHVWEC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19N3O/c1-3-9-17-14(18)12(10(2)16-17)13(15)11-7-5-4-6-8-11/h4-8,13,16H,3,9,15H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1c([C@@H](c2ccccc2)N)c(C)[nH]n1CCC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342183
ChEMBL ID 3144638
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:

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 Time1 day, 0:56:19 (hh:mm:ss)

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Calculated Solvation Free Energy

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