C20H29N6O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DZA1
FormulaC20H29N6O2S
IUPAC InChI Key
VDMGMGRIYBOWLA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H30N6O2S/c1-2-26(20-22-16-5-3-4-6-17(16)29-20)18(27)15-24-11-9-23(10-12-24)13-14-25-8-7-21-19(25)28/h3-6,17,23H,2,7-15H2,1H3,(H,21,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C1=[N]=C2[C@H](S1)C=CC=C2)C(=O)CN1CC[N@H+](CC1)CCN1CCNC1=O
Number of atoms58
Net Charge1
Forcefieldmultiple
Molecule ID543153
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:

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Data

Current Processing StateCompleted
Total Processing Time0:04:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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