C18H18N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LIBM
FormulaC18H18N4O2S
IUPAC InChI Key
OANFWOOJGJCQGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N4O2S/c1-2-21-17(12-14-6-4-3-5-7-14)19-20-18(21)25-13-15-8-10-16(11-9-15)22(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c(SCc2ccc(cc2)[N+](=O)[O-])nnc1Cc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719490
ChEMBL ID 1331430
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 Time1:38:05 (hh:mm:ss)

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