C18H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JXCC
FormulaC18H18N2O3S
IUPAC InChI Key
YOKCHKVLMVYVKW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O3S/c1-11(2)23-15(21)8-20-10-19-17-16(18(20)22)14(9-24-17)13-6-4-12(3)5-7-13/h4-7,9-11H,8H2,1-3H3
IUPAC Name
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
Common Name
Canonical SMILES (Daylight)
CC(OC(=O)CN1C=[N]=[C]2=C(C1=O)C(=CS2)c1ccc(cc1)C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572446
ChEMBL ID 1306660
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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Topology History

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 Time1:35:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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