C18H19N2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SLXS
FormulaC18H19N2OS
IUPAC InChI Key
NPHZBOVRBVRYSY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N2OS/c21-18(17-12-15-2-1-3-16(15)22-17)20-10-6-14(7-11-20)13-4-8-19-9-5-13/h4-5,8-9,12,14H,1-3,6-7,10-11H2
IUPAC Name
5,6-dihydro-4H-cyclopenta[d]thiophen-2-yl-(4-pyridin-4-ylpiperidin-1-yl)methanone
Common Name
Canonical SMILES (Daylight)
O=C(c1sc2c(c1)CCC2)N1CCC(CC1)c1ccncc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1633435
ChEMBL ID 3448526
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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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 Time1:59:35 (hh:mm:ss)

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Calculated Solvation Free Energy

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