C23H31NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6PCV
FormulaC23H31NO2
IUPAC InChI Key
XBMIVRRWGCYBTQ-XMSQKQJNSA-N
IUPAC InChI
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
IUPAC Name
[(3R,6R)-6-dimethylamino-4,4-di(phenyl)heptan-3-yl] acetate
Common Name
Canonical SMILES (Daylight)
CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID568917
ChEMBL ID 170179
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:

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 Time4 days, 11:01:17 (hh:mm:ss)

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