C16H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GCJM
FormulaC16H17NO2
IUPAC InChI Key
JUDKOGFHZYMDMF-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m0/s1
IUPAC Name
(1S)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Common Name
Canonical SMILES (Daylight)
Oc1cc2CCNC[C@H](c2cc1O)c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350901
ChEMBL ID 284746
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 Time1 day, 2:06:04 (hh:mm:ss)

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