C65H5NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QVWR
FormulaC65H5NO4
IUPAC InChI Key
CVGRDVYSKKGPPP-GIPBAKIBSA-N
IUPAC InChI
InChI=1S/C65H63NO4/c1-66-59(61(67)68)63-54-48-38-28-18-9-4-2-3-5-7-6(4)15-21-16(7)24-23-14(5)17-11(3)13-12-8(2)10(9)20-25-19(12)27-26(13)31-30(17)37-34(23)43-36(24)41-33(21)40(32(38)22(15)18)50(54)51(41)56-53(43)58-46(37)45(31)47-42(27)44-35(25)39(29(20)28)49(48)55(63)52(44)57(47)65(58)64(56,63)60(66)62(69)70-65/h2-60H,1H3,(H,67,68)/t2-,3+,4-,5+,6-,7+,8-,9+,10-,11-,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53+,54-,55+,56-,57-,58+,59+,60+,63+,64-,65-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)[C@H]1N(C)[C@@H]2C(=O)O[C@@]34[C@]52[C@@H]2[C@H]6[C@H]7[C@@H]8[C@@H]9[C@H]%10[C@@H]%11[C@H]%12[C@@H]%13[C@H]%14[C@@H]%15[C@H]%16[C@H]%17[C@H]%18[C@H]%19[C@@H]%15[C@H]%15[C@@H]%13[C@@H]%11[C@@H]%11[C@@H]%13[C@H]%15[C@H]%19[C@@H]%15[C@H]%19[C@H]%20[C@@H]%21[C@H]%22[C@@H]([C@H]([C@H]9%11)[C@H]%13[C@H]%15%21)[C@@H]8[C@@H]2[C@H]%22[C@@H]2[C@H]%20[C@@H]8[C@H]([C@@H]%18%19)[C@H]%17[C@@H]9[C@@H]%11[C@H]%16[C@H]%14[C@@H]%13[C@H]%12[C@H]([C@@H]7%10)[C@@H]([C@@H]%13[C@@H]%11[C@H]3[C@@H]9[C@@H]8[C@]152)[C@@H]46
Number of atoms75
Net Charge-2
Forcefieldmultiple
Molecule ID250501
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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Current Processing StateCompleted
Total Processing Time0:06:48 (hh:mm:ss)

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