(8S,21S)-16,27-Dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1~4,30~.1~10,14~.1~15,19~.0~3,8~.0~25,33~.0~28,32~]hexatriaconta-1,3,10(36),11,13,15(35),16,18,25,27,30(34),32-dodecaen-13-ol | C36H36N2O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AGY0
FormulaC36H36N2O5
IUPAC InChI Key
DQIJJKSVYLLDQW-NSOVKSMOSA-N
IUPAC InChI
InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1
IUPAC Name
Common Name(8S,21S)-16,27-Dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1~4,30~.1~10,14~.1~15,19~.0~3,8~.0~25,33~.0~28,32~]hexatriaconta-1,3,10(36),11,13,15(35),16,18,25,27,30(34),32-dodecaen-13-ol
Canonical SMILES (Daylight)
COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID309544
ChemSpider ID390821
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:04:06 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation