C16H21NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7YM9
FormulaC16H21NO3
IUPAC InChI Key
ATCFHZPGPVLBLS-BMFZPTHFSA-N
IUPAC InChI
InChI=1S/C16H21NO3/c1-2-16-10-6-9-14(19)17(16)13(11-18)15(20-16)12-7-4-3-5-8-12/h3-5,7-8,13,15,18H,2,6,9-11H2,1H3/t13-,15-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1[C@H](O[C@@]2(N1C(=O)CCC2)CC)c1ccccc1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273222
ChEMBL ID 1984238
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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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 Time1:34:06 (hh:mm:ss)

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