2C60H44N4O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LSTK
Formula2C60H44N4O10
IUPAC InChI Key
FQRXURYEINNINW-DZJDKZTFSA-N
IUPAC InChI
InChI=1S/2C60H44N4O10/c2*65-53(61-45(59(71)72)29-33-13-5-1-6-14-33)47(31-35-17-9-3-10-18-35)63-55(67)41-25-21-37-39-23-27-43-52-44(28-24-40(50(39)52)38-22-26-42(56(63)68)51(41)49(37)38)58(70)64(57(43)69)48(32-36-19-11-4-12-20-36)54(66)62-46(60(73)74)30-34-15-7-2-8-16-34/h2*1-28,45-48H,29-32H2,(H,61,65)(H,62,66)(H,71,72)(H,73,74)/t2*45-,46+,47-,48-/m00/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1.O=C([C@@H](n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
Number of atoms236
Net Charge0
Forcefieldmultiple
Molecule ID362025
Visibility Public
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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 Time1:16:06 (hh:mm:ss)

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