C35H34N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5N7A
FormulaC35H34N2O5
IUPAC InChI Key
OBZKVEFIYJWYSU-SVBPBHIXSA-N
IUPAC InChI
InChI=1S/C35H34N2O5/c1-36-10-8-21-17-31-32-18-23(21)26(36)14-19-4-6-28(38)24(12-19)25-13-20(5-7-30(25)40-3)15-27-33-22(9-11-37(27)2)16-29(39)34(41-31)35(33)42-32/h4-7,12-13,16-18,26-27,38-39H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2cc1c1cc(ccc1O)C[C@@H]1N(C)CCc3c1cc1Oc4c5[C@H](C2)N(C)CCc5cc(c4Oc1c3)O
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID309786
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) 1000 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 Time0:03:42 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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