C53H61N9O17S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BSMI
FormulaC53H61N9O17S
IUPAC InChI Key
HGHKQIQZQMDAOH-UTALAWHWSA-N
IUPAC InChI
InChI=1S/C53H61N9O17S/c63-25-40-51(77)56-35(20-29-9-5-2-6-10-29)48(74)62-42(27-80)53(79)57-37(22-31-13-17-33(66)18-14-31)46(72)58-39(24-44(69)70)50(76)59-38(23-43(67)68)49(75)55-36(21-30-11-15-32(65)16-12-30)45(71)54-34(19-28-7-3-1-4-8-28)47(73)60-41(26-64)52(78)61-40/h1-18,34-42,63-66,80H,19-27H2,(H,54,71)(H,55,75)(H,56,77)(H,57,79)(H,58,72)(H,59,76)(H,60,73)(H,61,78)(H,62,74)(H,67,68)(H,69,70)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=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](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CC(=O)O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CO)CO)Cc1ccccc1
Number of atoms141
Net Charge0
Forcefieldmultiple
Molecule ID309627
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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:

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Data

Current Processing StateCompleted
Total Processing Time0:12:11 (hh:mm:ss)

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