C66H103N17O16S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1FUD
FormulaC66H103N17O16S
IUPAC InChI Key
MLVPGUGWZAKEFZ-PDFZQHGBSA-N
IUPAC InChI
InChI=1S/C66H104N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,39-48,52-54,72H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36+,37+,39?,40+,41+,42-,43+,44+,45-,46+,47+,48+,52+,53+,54-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)[C@H](CC)C)Cc1ccccc1)C[C@H]1NC=[N]=C1)CC(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC(=N1)[C@H]([C@@H](CC)C)N)CC(C)C)CCC(=O)O
Number of atoms203
Net Charge0
Forcefieldmultiple
Molecule ID358314
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:53:11 (hh:mm:ss)

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