C14H19N5O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q41X
FormulaC14H19N5O2S2
IUPAC InChI Key
SMROPDABXSVIIK-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C14H19N5O2S2/c1-9-8-15-14(22-9)18-13-7-11(16-10(2)17-13)12-5-4-6-19(12)23(3,20)21/h7-8,12,18H,4-6H2,1-3H3/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[CH]=[N]=C(S1)N[C]1=CC(=[N]=[C](=[N]=1)C)[C@@H]1CCCN1S(=O)(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633454
ChEMBL ID 3448722
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time5:06:14 (hh:mm:ss)

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