C18H17N8O7S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BU3Y
FormulaC18H17N8O7S3
IUPAC InChI Key
URUNWGSSZMYBKG-QQXLSSBLSA-N
IUPAC InChI
InChI=1S/C18H21N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h8-9,15,24H,3-5,19H2,1-2H3,(H,21,27)(H,23,29)(H,31,32)/t8-,9+,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CON[C@@H](C1=[N]=C(SC1)N)/C(=N/[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)O)CSC1=[N]=[C](=O)C(=O)NN1C)/O
Number of atoms53
Net Charge-1
Forcefieldmultiple
Molecule ID700560
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time13:29:04 (hh:mm:ss)

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