seltorexant | C21H22FN7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7TLW
FormulaC21H22FN7O
IUPAC InChI Key
PFLHLNGHIHBOJZ-IYBDPMFKSA-N
IUPAC InChI
InChI=1S/C21H23FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-7,15-16H,8-12H2,1-2H3/t15-,16+
IUPAC Name
Common Nameseltorexant
Canonical SMILES (Daylight)
CC1=[N]=[C](=[N]=C(C1)C)N1C[C@@H]2[C@H](C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID323559
ChemSpider ID34989176
ChEMBL ID 3597971
Clinial Phase (ChEMBL) 2
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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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 Time34 days, 22:59:59 (hh:mm:ss)

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