C27H29FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6H5R
FormulaC27H29FN4O2
IUPAC InChI Key
JEFZSNZOPWTRSN-GSLLHJMHSA-N
IUPAC InChI
InChI=1S/C27H30FN4O2/c1-3-17-16-32-13-11-18(17)14-25(32)26(31-27(33)30-20-6-4-19(28)5-7-20)22-10-12-29-24-9-8-21(34-2)15-23(22)24/h3-8,10,12,15,17-18,25-26H,1,9,11,13-14,16H2,2H3,(H2,30,31,33)/t17-,18+,25+,26+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](C1=CC=[N]=C2C1=CC(=CC2)OC)NC(=O)Nc1ccc(cc1)F
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID363431
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 Time0:10:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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