C15H22NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NI1T
FormulaC15H22NO2
IUPAC InChI Key
FPLFREWPFDQFAS-BONVTDFDSA-N
IUPAC InChI
InChI=1S/C15H22NO2/c1-16-6-4-5-10-7-11-8-13(17-2)14(18-3)9-12(11)15(10)16/h8-10,15-16H,4-7H2,1-3H3/t10-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)C[C@H]1[C@@H]2[NH](C)CCC1
Number of atoms40
Net Charge1
Forcefieldmultiple
Molecule ID763378
Tautomer Group IDNone
ChEMBL ID 3329367
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 Time10:29:53 (hh:mm:ss)

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