C348H129N96O96S5 | MD Topology | NMR | X-Ray

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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) 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 StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HS9S
FormulaC348H129N96O96S5
IUPAC InChI Key
PBZWIOZBHCXWNZ-VHFVWISQSA-N
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCC[NH3+])[C@H](CC)C)CCSC)CCCNC(=[NH2+])N)[C@H](CC)C)CC1=CNCN1)CO)CCC(=O)[O-])C)CS)Cc1ccc(cc1)O)CC(C)C)CCSC)CC(=O)[O-])C)C)CC1=CNCN1)[C@H](CC)C)Cc1ccccc1)CCC(=O)N)Cc1ccc(cc1)O)CO)CCCNC(=[NH2+])N)[C@H](O)C)CS)CC(C)C)CCC(=O)[O-])C)CCC(=O)[O-])[C@H](O)C)Cc1ccc(cc1)O)CC(C)C)C(C)C)[C@H](CC)C)CCCNC(=[NH2+])N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2]1)CO)CC(C)C)CCC(=O)[O-])CCCNC(=[NH2+])N)CCCC[NH3+])CC(=O)N)Cc1ccccc1)Cc1ccccc1)CCCNC(=[NH2+])N)CCCC[NH3+])CC1=CNCN1)CCCC[NH3+])CC(C)C)CC(=O)[O-])Cc1ccccc1)CS)CC(=O)[O-])C
Number of atoms674
Net Charge0
Forcefieldmultiple
Molecule ID1824517
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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