C44H68N6O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AJHT
FormulaC44H68N6O15
IUPAC InChI Key
GWJAZZVRQVMAMY-FNBAZCJQSA-N
IUPAC InChI
InChI=1S/C44H68N6O15/c1-2-27-33(39(51)57-20-14-45)34(40(52)58-21-15-46)29(63-27)10-11-31-37(43(55)61-24-18-49)38(44(56)62-25-19-50)32(65-31)13-12-30-36(42(54)60-23-17-48)35(41(53)59-22-16-47)28(64-30)9-8-26-6-4-3-5-7-26/h2-13,27-38H,1,14-25H2,45-50H3/b9-8+,11-10-,13-12+/t27-,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,38+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCOC(=O)[C@@H]1[C@@H](/C=C\[C@@H]2O[C@@H]([C@H]([C@H]2C(=O)OCC[NH3])C(=O)OCC[NH3])C=C)O[C@H]([C@@H]1C(=O)OCC[NH3])/C=C\[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3])C(=O)OCC[NH3])/C=C/c1ccccc1
Number of atoms133
Net Charge6
Forcefieldmultiple
Molecule ID299037
Visibility Public
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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:36:10 (hh:mm:ss)

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