C19H26N3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VLLK
FormulaC19H26N3S
IUPAC InChI Key
NVNVPXBVZNWLQP-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C19H27N3S/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,22H,3-4,12-14,21H2,1-2H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[NH](CC[NH2][C@@H]1c2ccccc2SCc2c1cccn2)CC
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2049197
ChEMBL ID 165093
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:52:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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