(S)-paliperidone | C23H27FN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JZIP
FormulaC23H27FN4O3
IUPAC InChI Key
QLMCXHMVUGRPIU-NNBQYGFHSA-N
IUPAC InChI
InChI=1S/C23H28FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,17,19,29H,2-3,6-12H2,1H3/t17?,19-/m0/s1
IUPAC Name
Common Name(S)-paliperidone
Canonical SMILES (Daylight)
Fc1ccc2c(c1)onc2[C@@H]1CCN(CC1)CC[C@@H]1C(=[N]=C2N(C1=O)CCC[C@@H]2O)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID335846
ChemSpider ID7999528
Clinial Phase (ChEMBL) 4
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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