C27H31N7O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L1ZX
FormulaC27H31N7O5S
IUPAC InChI Key
ZUYKOEQZHSBSBH-TXAJWUPVSA-N
IUPAC InChI
InChI=1S/C27H33N7O5S/c28-20-10-9-19(40-20)16-5-7-17(8-6-16)26(38)30-12-4-2-1-3-11-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-10,14-15,18,22-23,27,29,35-37H,1-4,11-13,28H2,(H,30,38)/t18-,22-,23-,27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCCCCCCNC1=[N]=[CH]=[N]=C2C1=[N]=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(cc1)c1ccc(s1)N
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID337943
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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:09:22 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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