C64H10N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XUU1
FormulaC64H10N
IUPAC InChI Key
OXKAAVLHWMNJOP-OEUBMJTQSA-N
IUPAC InChI
InChI=1S/C64H38N/c1-65(2)3-63-59-52-45-33-25-16-7-5-6-8-11(7)20-27(25)35-36-28(20)26-17(8)19-15-10(6)13-12-9(5)14-18(16)31(33)39-37-23(14)21(12)29-30-22(13)24(15)38-40-32(19)34(26)46-48(36)57(56(59)47(35)45)60-53(46)51(40)55-44(38)42(30)49-41(29)43(37)54(50(39)52)61(63)58(49)62(55)64(60,63)4-65/h5-7,9-10,12-16,18,22,24-26,28,31,33-34,36,41,43,45-46,48-49,52,59H,3-4H2,1-2H3/t5-,6+,7-,9+,10-,12+,13-,14-,15+,16+,18-,22+,24-,25-,26+,28-,31-,33+,34-,36+,41-,43+,45-,46+,48-,49+,52+,59-,63+,64-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[N]1(C)C[C@]23[C@]4(C1)C1=C5C6=C7[C@@H]8[C@H]([C@@H]26)c2c6c3c3c4c4C9=C1[C@@H]1[C@H]5[C@@H]5C7=C7[C@@H]%10[C@H]8[C@@H]8c2c2[C@H]6[C@@H]6[C@H]3c3c4C4=C9C9=C%11C%12=C%13C(=C7[C@@H]5[C@H]%12[C@@H]19)[C@@H]1[C@H]%10[C@H]8[C@@H]5c2c2c6c3[C@@H]3[C@H]4[C@H]%11[C@H]4[C@@H]3[C@@H]2[C@@H]5[C@@H]1[C@@H]%134
Number of atoms75
Net Charge1
Forcefieldmultiple
Molecule ID351324
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:10:28 (hh:mm:ss)

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