C52H33NS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KRVJ
FormulaC52H33NS
IUPAC InChI Key
CPRXZIQYKNLESR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C52H34NS/c1-3-5-6-7-9-23-16-24-10-11-25-17-28-20-35-47-46-33(21-53-35)34-22-54-36-15-13-27-19-31-30(8-4-2)32-18-26-12-14-29(23)43-37(24)38(25)48-41(28)51(47)52(45(32)50(48)40(26)43)44(31)49(46)39(27)42(34)36/h10-19,21-22H,3-9,20H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2ccc3c4c2c2c1ccc1c2c2c4c4c(c3)CC3=[N]=Cc5c6c3c4c3c2c(c1)c(CCC)c1c3c6c2c(c1)ccc1c2c5cs1
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID366410
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:

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Data

Current Processing StateCompleted
Total Processing Time0:10:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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