C51H56S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RULB
FormulaC51H56S
IUPAC InChI Key
YCYLEUAWMBPKRU-VEQPPNEOSA-N
IUPAC InChI
InChI=1S/C51H56S/c1-9-13-16-31-18-20-36-35(12-4)44-42-26-37-30(8)22-33(19-17-29(7)14-10-2)38-24-32(15-11-3)39-27-43-49(48(42)46(39)45(37)38)50-47(44)41(40(36)23-31)25-34(21-28(5)6)51(50)52-43/h14,22,24-27,31H,5,9-13,15-21,23H2,1-4,6-8H3/b29-14+/t31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=C)Cc1cc2c3C[C@H](CCc3c(c3c4cc5c6c7c4c4c(c23)c1sc4cc7c(cc6c(cc5C)CC/C(=C/CC)/C)CCC)CC)CCCC
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID310540
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 Time0:08:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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