C23H23N5O5S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VFDZ
FormulaC23H23N5O5S2
IUPAC InChI Key
JXEBFNQFGZHPPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H25N5O5S2/c1-13-17(25-21(34-13)27-4-6-31-7-5-27)12-32-18-8-14(29-2)9-19-15(18)10-20(33-19)16-11-28-22(24-16)35-23(26-28)30-3/h8-10,13H,4-7,11-12H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(OCC2=[N]=C(S[C@H]2C)N2CCOCC2)c2c(c1)oc(c2)C1=[N]=c2n(C1)nc(s2)OC
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID611950
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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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 Time0:04:08 (hh:mm:ss)

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