C19H26N6OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UOYF
FormulaC19H26N6OS
IUPAC InChI Key
YYLSAJVYAXXKBS-MPDRSUQMSA-N
IUPAC InChI
InChI=1S/C19H27N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h3-4,11-15H,2,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1C[C@H]1[C@]12N=C(N)SC[C@@H]2CN(C1)[C]1=[N]=CCC=[N]=1)NC[C@@H]1C[C@H]1C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID701650
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:02 (hh:mm:ss)

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