C42H44N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R0DN
FormulaC42H44N4
IUPAC InChI Key
FMCAWBVXBMTMNG-SZRGUQLDSA-N
IUPAC InChI
InChI=1S/C42H44N4/c1-39-10-11-40(2,29-9-7-6-8-28(29)39)34-18-37-26(15-31(34)39)21-46-24-45(37)22-27-16-32-35(19-38(27)46)41(3)12-13-42(32,4)33-17-36-25(14-30(33)41)20-43-23-44(36)5/h6-9,14-19,43H,10-13,20-24H2,1-5H3/t39-,40+,41-,42-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CNCc2c1cc1c(c2)[C@@]2(C)CC[C@]1(C)c1c2cc2c(c1)CN1CN2Cc2c1cc1c(c2)[C@]2(C)CC[C@@]1(C)c1c2cccc1
Number of atoms90
Net Charge0
Forcefieldmultiple
Molecule ID248332
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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 Time0:03:49 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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