C14H12N2O5S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I9S6
FormulaC14H12N2O5S2
IUPAC InChI Key
OFCJQTGHXCVCHE-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H13N2O5S2/c17-9-2-1-7-12(9)13(10-3-4-11(22-10)16(18)19)14-8(15-7)5-6-23(14,20)21/h3-4,13,15H,1-2,5-6H2,(H,18,19)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCC2=C1[C@H](c1ccc(s1)[N+](=O)[O-])C1=C(N2)CCS1(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342039
ChEMBL ID 3138593
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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:42:22 (hh:mm:ss)

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