C17H13IN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T8BD
FormulaC17H13IN2O2
IUPAC InChI Key
NQTKRUNHNCXCFX-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C17H13IN2O2/c1-9-2-4-14-11(6-9)13(8-19-14)17(22)12-7-10(18)3-5-15(12)20-16(17)21/h2-8,19,22H,1H3,(H,20,21)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Ic1ccc2c(c1)[C@@](O)(C(=O)N2)c1c[nH]c2c1cc(C)cc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344891
ChEMBL ID 3322352
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time16:26:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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