filibuvir | C29H37N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7GUK
FormulaC29H37N5O3
IUPAC InChI Key
STUZDVGWYNXDKZ-GDLZYMKVSA-N
IUPAC InChI
InChI=1S/C29H38N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-14,21,35H,5-12,15-17H2,1-4H3/t29-/m1/s1
IUPAC Name
Common Namefilibuvir
Canonical SMILES (Daylight)
OC1=C(C[C]2=NN3C(=CC(=[N]=[C]3=[N]=2)C)C)C(=O)O[C@@](C1)(CCC1=CC(=[N]=C(C1)CC)CC)C1CCCC1
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID329361
ChemSpider ID23333839
ChEMBL ID 490672
Clinial Phase (ChEMBL) 3
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:

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Data

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

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