C127H139N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AZVY
FormulaC127H139N3O2
IUPAC InChI Key
FODGOMVKIHIUGU-LFTKUVQBSA-N
IUPAC InChI
InChI=1S/C127H140N3O2/c1-8-15-22-27-36-72-61-89-83(55-71(72)35-24-17-10-3)64-91-73(38-28-23-16-9-2)56-79-49-47-78-58-82(86(40-26-19-12-5)93-67-94(89)109(91)104(79)102(78)93)60-85-66-97-114-118-108(85)127(132-52-21-14-7)130-98-65-84-59-81-45-43-70(34-30-29-32-68-53-76-46-48-80-57-77-44-42-69(33-20-13-6)90-63-75-39-31-41-88-92(54-68)101(76)105(80)115(99(75)88)100(77)90)103-106(81)116-107(84)117(113(98)118)122-119-111-95(125(128-97)123(114)122)62-74(37-25-18-11-4)87-50-51-96-112(110(87)111)120(121(116)119)124(103)126(131)129-96/h46-51,53-54,56-57,59,62-64,67,69-72,82,85-86,88,97,108,126,128-129,131H,8-45,52,55,58,60-61,65-66H2,1-7H3/t69-,70-,71-,72+,82+,85-,86-,88+,97+,108?,126+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC[C@H]1Cc2c(C[C@H]1CCCCC)cc1c3c2cc2[C@H](CCCCC)[C@H](C[C@@H]4C[C@@H]5Nc6c7c5c5[C@@H]4C(=[N]=C4c5c5c7c7c8c6cc(CCCCC)c6c8c8c9c7c7c5c(C4)cc4c7c(c9[C@@H](Nc8cc6)O)[C@@H](CC4)CCCCc4cc5ccc6c7c5c(c4)[C@@H]4CCCc5c4c7c4c(c6)CC[C@H](c4c5)CCCC)OCCCC)Cc4c2c3c(cc1CCCCCC)cc4
Number of atoms271
Net Charge0
Forcefieldmultiple
Molecule ID1781300
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

The request failed:

X-Ray - Docking Files

The request failed:

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 Time1:23:57 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use