C15H21N3OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8QV1
FormulaC15H21N3OS2
IUPAC InChI Key
OLTOULVIIOFYIJ-WUQLGEGHSA-N
IUPAC InChI
InChI=1S/C15H21N3OS2/c1-9-17-18-14(21-9)20-8-13(19)16-15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12H,2-8H2,1H3,(H,16,19)/t10-,11+,12-,15-
IUPAC Name
N-(1-adamantyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CSc1nnc(s1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572403
ChEMBL ID 1305611
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 Time1:13:07 (hh:mm:ss)

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