C78H80N6O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BGA0
FormulaC78H80N6O14
IUPAC InChI Key
LOLHPDQHNWXTFJ-NDOUMJCMSA-N
IUPAC InChI
InChI=1S/C78H80N6O14/c1-9-17-23-43(11-3)41-83-73(89)51-39-55(95-13-5)67-63-49(37-57(97-15-7)69(65(51)63)77(83)93)71(87)81(75(67)91)35-33-59(85)79-53-31-29-45-25-19-21-27-47(45)61(53)62-48-28-22-20-26-46(48)30-32-54(62)80-60(86)34-36-82-72(88)50-38-58(98-16-8)70-66-52(40-56(96-14-6)68(64(50)66)76(82)92)74(90)84(78(70)94)42-44(12-4)24-18-10-2/h19-22,25-32,37-40,43-44H,9-18,23-24,33-36,41-42H2,1-8H3,(H,79,85)(H,80,86)/t43-,44-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@H](Cn1c(=O)c2cc(OCC)c3c4c2c(c1=O)c(OCC)cc4c(=O)n(c3=O)CCC(=O)Nc1ccc2c(c1c1c(ccc3c1cccc3)NC(=O)CCn1c(=O)c3cc(OCC)c4c5c3c(c1=O)c(OCC)cc5c(=O)n(c4=O)C[C@@H](CCCC)CC)cccc2)CC
Number of atoms178
Net Charge0
Forcefieldmultiple
Molecule ID860113
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
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Current Processing StateCompleted
Total Processing Time0:58:11 (hh:mm:ss)

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