C33H49N6O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2Y2
FormulaC33H49N6O5S
IUPAC InChI Key
XOSOGSBNJGBKKO-UHKSKFTJSA-N
IUPAC InChI
InChI=1S/C33H50N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-25,27-29,35,39-40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,37,42)(H,38,43)/t24-,25?,27+,28+,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSC[C@@H](C(=O)N[C@H]([C@@H](C[C@H](C(=O)NCC[NH+]1CCOCC1)CC#C)O)CC1CCCCC1)NC(=O)C1=[N]=C2[C@H](N1)C=CC=C2
Number of atoms94
Net Charge1
Forcefieldmultiple
Molecule ID15337
PDB hetId 2Y2
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 days, 9:40:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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