C96H146N16O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)693Y
FormulaC96H146N16O16
IUPAC InChI Key
IDQDSVXPMJWCJH-MXCMIKJYSA-N
IUPAC InChI
InChI=1S/C96H146N16O16/c1-66(98-36-3-19-82(98)114)52-68(100-38-5-21-84(100)116)54-70(102-40-7-23-86(102)118)56-72(104-42-9-25-88(104)120)58-74(106-44-11-27-90(106)122)60-76(108-46-13-29-92(108)124)62-78(110-48-15-31-94(110)126)64-80(112-50-17-33-96(112)128)65-79(111-49-16-32-95(111)127)63-77(109-47-14-30-93(109)125)61-75(107-45-12-28-91(107)123)59-73(105-43-10-26-89(105)121)57-71(103-41-8-24-87(103)119)55-69(101-39-6-22-85(101)117)53-67(99-37-4-20-83(99)115)34-51-97-35-2-18-81(97)113/h66-80H,2-65H2,1H3/t66-,67+,68-,69+,70-,71+,72-,73+,74-,75+,76-,77-,78-,79-,80-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCN1[C@H](C[C@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)C[C@@H](N1CCCC1=O)CCN1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C
Number of atoms274
Net Charge0
Forcefieldmultiple
Molecule ID611257
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time4:02:14 (hh:mm:ss)

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