C57H69N15O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3PSA
FormulaC57H69N15O9
IUPAC InChI Key
RYBCTMBRVGBGGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C57H69N15O9/c1-7-31-37-22-61-52(76)67-43-16-13-28(49(58)73)19-46(43)70-55(79)64-25-40-34(10-4)41-26-65-56(80)71-47-20-29(50(59)74)14-17-44(47)68-53(77)62-23-38(31)33(9-3)39(32(37)8-2)24-63-54(78)69-45-18-15-30(51(60)75)21-48(45)72-57(81)66-27-42(35(40)11-5)36(41)12-6/h13-21H,7-12,22-27H2,1-6H3,(H2,58,73)(H2,59,74)(H2,60,75)(H2,61,67,76)(H2,62,68,77)(H2,63,69,78)(H2,64,70,79)(H2,65,71,80)(H2,66,72,81)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1c2CNC(=O)Nc3cc(ccc3NC(=O)NCc3c(c4CNC(=O)Nc5c(NC(=O)NCc1c(c(c2CC)CNC(=O)Nc1cc(ccc1NC(=O)NCc(c3CC)c4CC)C(=O)N)CC)cc(cc5)C(=O)N)CC)C(=O)N
Number of atoms150
Net Charge0
Forcefieldmultiple
Molecule ID458674
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 Time0:20:08 (hh:mm:ss)

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