C36H37N2O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ROM0
FormulaC36H37N2O16
IUPAC InChI Key
NCNNXNOMQARSLC-MEOMBVQNSA-N
IUPAC InChI
InChI=1S/C36H40N2O16/c37-22-11-18(33(49)25(44)14-40)2-7-26(22)54-27(15-41)30(17(12-29(47)48)3-8-28(45)46)21-10-16(1-5-23(21)42)9-19(13-39)31(36(52)53)34(50)20-4-6-24(43)35(51)32(20)38/h1-8,10-11,14,17,19,25,27,30-31,34,39,41-44,50-51H,9,12-13,15,37-38H2,(H,45,46)(H,47,48)(H,52,53)/b8-3+/t17-,19+,25+,27+,30+,31+,34-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]([C@H](c1cc(ccc1O)C[C@H]([C@@H]([C@@H](c1ccc(c(c1N)O)O)O)C(=O)O)CO)[C@@H](CC(=O)O)/C=C/C(=O)O)Oc1ccc(cc1N)C(=O)[C@H](C=O)O
Number of atoms91
Net Charge-3
Forcefieldmultiple
Molecule ID365404
Visibility Public
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Format

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Processing Information

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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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 Hessian Based:

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

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