C14H19N5O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N7QC
FormulaC14H19N5O3S
IUPAC InChI Key
YAQNQXXNVBVBEY-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C14H19N5O3S/c1-23(21,22)12-8-15-17-14(12)11-4-2-6-18(9-11)13(20)10-19-7-3-5-16-19/h3,5,7-8,11H,2,4,6,9-10H2,1H3,(H,15,17)/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCC[C@H](C1)c1[nH]ncc1S(=O)(=O)C)Cn1cccn1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633456
ChEMBL ID 3448764
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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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 Time2:55:51 (hh:mm:ss)

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