C17H21NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SRHT
FormulaC17H21NO3
IUPAC InChI Key
ABQAAHQYKQNFJU-IRXDYDNUSA-N
IUPAC InChI
InChI=1S/C17H21NO3/c19-16-12-18(8-7-17(16)6-3-9-20-17)11-14-10-13-4-1-2-5-15(13)21-14/h1-2,4-5,10,16,19H,3,6-9,11-12H2/t16-,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1CN(CC[C@]21CCCO2)Cc1cc2c(o1)cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633473
ChEMBL ID 3448877
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 Time2:35:50 (hh:mm:ss)

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Calculated Solvation Free Energy

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