C27H36N6O3S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FIPQ
FormulaC27H36N6O3S3
IUPAC InChI Key
FTEYAXDLCUAXRI-BZSNNMDCSA-N
IUPAC InChI
InChI=1S/C27H39N6O3S3/c1-13(2)7-16-25-31-20(10-37-25)23(35)29-18(9-15(5)6)27-33-21(12-39-27)24(36)30-17(8-14(3)4)26-32-19(11-38-26)22(34)28-16/h13-18H,7-12H2,1-6H3,(H,28,34)(H,29,35)(H,30,36)/t16-,17-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H]1NC(=O)C2=[N]=C(SC2)[C@H](CC(C)C)NC(=O)C2=[N]=C([C@@H](NC(=O)C3=[N]=C1SC3)CC(C)C)SC2)C
Number of atoms75
Net Charge0
Forcefieldmultiple
Molecule ID330460
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:03:59 (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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