C17H22N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CC12
FormulaC17H22N4O4S
IUPAC InChI Key
RKFUJKVWFGKLLW-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C17H22N4O4S/c1-25-16(22)15(7-4-10-20-17(18)19)21-26(23,24)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15,21H,4,7,10H2,1H3,(H4,18,19,20)/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)CCCN=C(N)N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049264
ChEMBL ID 349867
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:12:03 (hh:mm:ss)

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