C19H25N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JOB9
FormulaC19H25N2O
IUPAC InChI Key
DPBWJUOUCLQIPU-PUVSGCPBSA-N
IUPAC InChI
InChI=1S/C19H25N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-22H,2,5-8,10H2,1H3/t11-,12-,16-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]1C[C@@H]2C[N@@H+]3[C@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)O
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID22131
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:

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Data

Current Processing StateCompleted
Total Processing Time11:09:56 (hh:mm:ss)

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