Version2.1 2021-01-08T18:50:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(o1)C)c2cc(c3cnn(c3n2)C(C)C)C(=O)O[C@H](C(C)C)C(=O)NC(=O)N C10955315 RHF 6-31G(d) (6D,7F) Cc1cc(c(o1)C)c2cc(c3cnn(c3n2)C(C)C)C(=O)O[C@H](C(C)C)C(=O)NC(=O)N C01[X(C22H27N5O5)] 171 C1 534 NC(=O)NC(=O)[C@@H](C(C)C)OC(=O)c1cc(nc2c1cnn2C(C)C)c1cc(oc1C)C NC(=O)NC(=O)[C@@H](C(C)C)OC(=O)c1cc(nc2c1cnn2C(C)C)c1cc(oc1C)C CC(C)[C@@H](OC(=O)c1cc(nc2n(ncc12)C(C)C)c3cc(C)oc3C)C(=O)NC(N)=O InChIKey=KGRFBSYAZUOEOZ-GOSISDBHSA-N InChI=1S/C22H27N5O5/c1-10(2)18(20(28)26-22(23)30)32-21(29)15-8-17(14-7-12(5)31-13(14)6)25-19-16(15)9-24-27(19)11(3)4/h7-11,18H,1-6H3,(H3,23,26,28,30)/t18-/m1/s1 InChI=1/C22H27N5O5/c1-10(2)18(20(28)26-22(23)30)32-21(29)15-8-17(14-7-12(5)31-13(14)6)25-19-16(15)9-24-27(19)11(3)4/h7-11,18H,1-6H3,(H3,23,26,28,30)/t18-/m1/s1/f/h26H,23H2 Cc1cc(c(o1)C)c2cc(c3cnn(c3n2)C(C)C)C(=O)O[C@H](C(C)C)C(=O)NC(=O)N C01[X(C22H27N5O5)] 171 C01 534 NC(=O)NC(=O)[C@@H](C(C)C)OC(=O)c1cc(nc2c1cnn2C(C)C)c1cc(oc1C)C NC(=O)NC(=O)[C@@H](C(C)C)OC(=O)[C]1[CH][C]([N][C]2[C]1[CH][N][N]2C(C)C)[C]1[CH]=C(OC=1C)C CC(C)[C@@H](OC(=O)[C]1[CH][C]([N][C]2[C]1[CH][N]N2C(C)C)c3cc(C)oc3C)C(=O)NC(N)=O InChIKey=KGRFBSYAZUOEOZ-GOSISDBHSA-N InChI=1S/C22H27N5O5/c1-10(2)18(20(28)26-22(23)30)32-21(29)15-8-17(14-7-12(5)31-13(14)6)25-19-16(15)9-24-27(19)11(3)4/h7-11,18H,1-6H3,(H3,23,26,28,30)/t18-/m1/s1 InChI=1/C22H27N5O5/c1-10(2)18(20(28)26-22(23)30)32-21(29)15-8-17(14-7-12(5)31-13(14)6)25-19-16(15)9-24-27(19)11(3)4/h7-11,18H,1-6H3,(H3,23,26,28,30)/t18-/m1/s1/f/h26H,23H2 3222.7973719506 -1495.4331318 1-A 18558.0665 117 417 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.62892 -20.62306 -20.56999 -20.55408 -20.53939 -15.62629 -15.61988 -15.59568 -15.59393 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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 6 6 6 6 6 8 6 6 6 6 6 6 7 7 6 7 6 6 6 6 8 8 6 1 6 6 6 6 8 7 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11089.6647 23658.4068 31528.6302 0.99982 0.01709 0.00809 -0.01714 0.99984 0.00548 -0.00799 -0.00562 0.99995 1 0.00781 0.00366 0.00275 0.16274 0.07628 0.05724 11.71 28.97 30.16 34.04 46.41 62.80 69.83 86.03 89.89 102.68 107.42 130.38 151.71 155.96 187.88 217.22 228.76 234.20 252.03 270.03 293.45 331.40 337.36 345.24 348.69 358.05 367.54 369.38 385.29 427.40 438.88 453.73 466.93 483.05 515.41 547.71 587.83 610.12 624.43 628.94 645.99 665.92 677.80 702.57 760.33 775.93 832.77 886.19 929.24 944.25 959.19 975.96 1008.14 1010.41 1026.65 1043.53 1080.31 1099.13 1102.25 1153.34 1201.55 1207.63 1245.83 1255.83 1273.02 1316.67 1329.02 1336.91 1374.04 1429.09 1441.71 1448.91 1461.08 1469.35 1472.32 1485.20 1493.32 1509.56 1514.36 1528.32 1588.81 1590.85 1631.84 1635.98 1654.54 1682.19 1690.87 1695.03 1749.39 1770.53 1780.12 1798.39 1798.95 1819.68 1857.63 1881.96 1896.32 1900.86 1928.16 1950.70 1964.42 1979.84 2020.35 2054.48 2083.26 2095.83 2101.29 2137.11 2147.27 2161.48 2167.95 2190.90 2223.96 2241.58 2245.54 2255.87 2260.78 2263.59 2270.19 2279.91 2319.05 2328.02 2329.57 2342.86 2346.18 2349.53 2353.78 2355.48 2360.33 2362.89 2375.55 2383.55 2383.57 2419.29 2440.81 2447.48 2548.81 2577.43 2595.29 2603.56 2642.57 2867.31 2879.99 2984.36 4601.66 4613.66 4617.58 4618.32 4621.33 4626.96 4633.67 4695.68 4696.53 4699.89 4704.81 4709.67 4716.47 4718.88 4719.05 4730.66 4737.16 4745.72 4756.01 4757.92 4812.34 4943.05 4960.30 4998.37 5476.10 5575.08 5637.25 0.515656 0.546479 0.547423 0.448575 -1494.917476 -1494.886653 -1494.885709 -1494.984557 3.315378D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE Cc1cc(c(o1)C)c2cc(c3cnn(c3n2)C(C)C)C(=O)O[C@H](C(C)C)C(=O)NC(=O)N C10955315 RHF 6-31G(d) (6D,10F) C1 441.201219 |X|Y|Z| 109.876442 73.564147 32.765107 64.218594 14 6 7 8 10 3 1 |36.858105| |12.793211|36.858105| |7.331180|14.261169|36.858105| |5.128485|8.528283|13.136926|36.858105| |5.325678|8.693315|8.542767|14.109492|36.858105| |7.873658|14.091463|8.675986|8.642673|14.160798|73.516695| |3.956030|5.335661|5.128310|7.262324|12.782666|14.118782|36.858105| |3.726609|5.205304|7.300982|12.937126|7.505766|9.308078|5.755550|36.858105| |3.374116|4.397518|6.206627|7.639117|5.086111|7.281468|4.099405|13.400537|36.858105| |2.718551|3.347550|4.306082|5.075393|3.868875|5.698812|3.399546|7.869585|13.915987|36.858105| |2.450614|2.995018|3.669539|4.525784|3.689799|5.328436|3.460168|6.960469|8.038341|13.599429|36.858105| |2.077146|2.459493|2.887201|3.423678|2.968643|4.419870|2.903983|4.648359|5.034721|7.182865|13.350547|36.858105| |2.006903|2.372736|2.719329|3.278123|2.957124|4.371363|3.015379|4.301962|4.223832|5.254629|8.532994|14.759921|53.358707| |2.254449|2.730662|3.138269|3.985374|3.623915|5.151734|3.780847|5.398562|4.765196|5.429550|8.636049|8.928490|19.281577|53.358707| |2.614641|3.274758|3.949406|5.296254|4.448397|6.086234|4.347623|8.499402|7.149881|8.001893|13.655146|8.575486|11.707671|19.232742|36.858105| |3.138650|4.149693|5.113322|7.961039|6.416068|7.962694|6.016793|14.516487|7.940444|6.751312|7.831948|5.408905|7.411869|10.848323|14.337126|53.358707| 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|3.888921|4.950248|4.486971|5.673890|8.992174|13.177421|17.567236|4.564951|3.519639|2.973451|2.987846|2.564866|3.604503|4.363806|3.589863|6.269747|3.309275|2.767593|3.095155|2.455569|3.884065|4.258850|2.045038|0.054321|1.987222|2.061664|2.074019|1.874979|3.438573|2.261079|1.513024|2.657952|1.898655|0.103139|0.108228|0.090669|0.099926|0.500000| |3.698882|4.752742|4.492276|5.905927|8.939837|12.009863|17.539182|4.913420|3.605259|3.079061|3.198538|2.753051|3.967786|4.984678|4.039337|7.336613|3.952546|3.361264|3.459291|2.492995|3.972026|4.224700|2.022333|0.053510|1.924116|2.001191|1.954709|1.897713|3.537302|2.284120|1.540554|2.720314|1.930162|0.102818|0.096652|0.087717|0.100813|0.301534|0.500000| |3.366548|4.423972|4.581255|6.716719|8.961018|10.286034|17.662363|6.297584|4.409081|3.755577|3.971019|3.318980|4.770433|6.199568|5.237945|10.006488|4.699912|3.614682|4.210240|2.931286|4.612080|4.885830|2.287450|0.061097|2.153169|2.191126|2.230946|2.089617|3.834238|2.499546|1.657014|2.887436|2.077381|0.088603|0.089778|0.082384|0.104038|0.299277|0.301793|0.500000| |3.681272|4.729048|6.937970|7.094770|4.788751|7.336862|3.735927|8.824935|17.811188|8.988076|5.685206|4.031114|4.679090|5.117057|5.103681|7.748849|3.077251|2.676504|2.670253|6.988753|8.667090|13.907067|5.079162|0.119205|4.571123|4.915709|4.355807|4.275574|8.077203|4.471498|2.762362|4.803537|3.230611|0.088612|0.092815|0.104733|0.222231|0.091992|0.091294|0.107158|0.500000| |1.906448|2.215297|2.575062|2.947962|2.578678|3.936471|2.510498|3.817728|4.282407|6.034401|8.455202|17.831786|12.604681|8.233461|5.828265|5.707371|4.272743|3.857241|3.840598|5.825265|12.554462|7.390724|3.593990|0.105724|2.833850|2.547792|2.735561|3.423767|5.958469|4.221668|2.686536|4.365453|3.457705|0.050113|0.050035|0.052559|0.072228|0.062736|0.066339|0.078210|0.100317|0.500000| |2.387147|2.905717|3.179793|4.133718|4.168102|5.808081|4.871866|4.922564|3.883461|3.862380|4.883160|4.592033|7.925347|12.817685|7.411045|10.074559|17.623176|8.900382|8.892819|3.008582|5.014080|4.658623|2.216348|0.060363|1.987715|1.968105|1.991263|2.103025|3.885012|2.555162|1.712509|2.963991|2.174430|0.064837|0.062236|0.061802|0.079914|0.110532|0.140917|0.168062|0.089650|0.102313|0.500000| |1.811704|2.092667|2.292884|2.696497|2.588958|3.936152|2.755717|3.184674|2.918864|3.194700|4.116520|4.813783|9.333504|9.459721|4.802767|5.430858|8.805834|17.582752|6.801252|2.730688|4.908853|4.131511|2.052861|0.057065|1.800476|1.747289|1.763781|2.024283|3.727408|2.537035|1.733994|2.980965|2.248661|0.049570|0.047355|0.048425|0.061025|0.067615|0.079072|0.085956|0.069821|0.115782|0.173819|0.500000| |1.897134|2.192625|2.344601|2.781313|2.787108|4.235005|3.094140|3.139057|2.741908|2.837837|3.472810|3.671988|6.456274|7.647662|4.290554|5.404883|8.835598|17.550727|6.859821|2.398195|4.187484|3.742811|1.856318|0.051039|1.665721|1.643845|1.644312|1.819321|3.367906|2.270701|1.558724|2.707807|2.011703|0.052571|0.049618|0.049963|0.061083|0.075482|0.092578|0.095774|0.066363|0.088356|0.212686|0.300694|0.500000| |2.087124|2.447057|2.698222|3.218394|3.075613|4.616947|3.230208|3.786764|3.311319|3.471920|4.364768|4.527796|7.856405|9.623520|5.488286|6.652104|8.805596|17.568486|5.476281|2.859133|4.961825|4.371645|2.134347|0.058001|1.880630|1.865778|1.822562|2.120480|3.995424|2.606602|1.784430|3.110885|2.274690|0.057575|0.053659|0.055500|0.071130|0.076715|0.095425|0.098947|0.078448|0.105508|0.214504|0.300900|0.300846|0.500000| |2.014300|2.381263|2.573445|3.195010|3.222318|4.692902|3.759883|3.758115|3.289778|3.449053|4.330918|4.494979|7.825763|9.619554|5.456255|6.604585|8.802027|5.475170|17.563790|2.844617|4.884342|4.407392|2.141094|0.060188|1.929670|1.851619|1.994349|1.979404|3.534773|2.454959|1.630904|2.774528|2.107349|0.053893|0.054111|0.052628|0.065981|0.094328|0.100536|0.131398|0.078087|0.104719|0.214239|0.139390|0.140559|0.122923|0.500000| |1.863167|2.163230|2.293294|2.771572|2.849137|4.268381|3.342139|3.128680|2.734328|2.830352|3.462797|3.662316|6.448456|7.647638|4.281215|5.388400|8.834020|6.861518|17.551020|2.393173|4.159707|3.756179|1.859027|0.051907|1.685683|1.637978|1.714507|1.763036|3.185419|2.207960|1.493140|2.562803|1.938433|0.050801|0.049820|0.048651|0.059001|0.084143|0.095225|0.109986|0.066227|0.088100|0.212423|0.168584|0.205640|0.140574|0.300817|0.500000| |1.782004|2.067289|2.244732|2.688691|2.640720|3.965003|2.931916|3.175323|2.910981|3.185371|4.101778|4.793590|9.312570|9.465897|4.792599|5.417119|8.806969|6.799357|17.582232|2.724203|4.864949|4.151457|2.057252|0.058330|1.826876|1.740633|1.853897|1.946563|3.480606|2.449200|1.643569|2.787508|2.146010|0.048061|0.047549|0.047217|0.058929|0.073806|0.080770|0.096087|0.069690|0.115227|0.173754|0.201273|0.168424|0.139408|0.300948|0.300728|0.500000| |2.067034|2.214819|2.539919|2.424812|2.097773|3.571166|1.870340|2.618584|3.233941|3.370080|2.766036|2.510057|2.932040|2.854269|2.374210|3.149892|1.816142|1.684747|1.701350|4.313998|7.233214|10.263628|9.023538|0.215522|17.509617|8.909629|8.921159|7.073523|9.489612|8.941610|4.865662|7.753193|5.461287|0.052141|0.055474|0.061312|0.078948|0.049576|0.048203|0.053331|0.101327|0.072005|0.050124|0.046484|0.042928|0.048150|0.049004|0.043285|0.046961|0.500000| |3.083813|3.377915|4.121376|3.618484|2.955928|5.101716|2.466817|3.738356|4.835966|4.322413|3.280014|2.735683|3.229750|3.315168|2.912345|4.118747|2.103767|1.919890|1.915736|4.877523|7.002464|12.746866|6.672700|0.138892|8.779706|17.576992|6.837123|5.418458|9.612161|5.567978|3.378957|5.982575|3.787291|0.074485|0.080809|0.094647|0.140177|0.064649|0.062439|0.068772|0.179276|0.073923|0.059865|0.051519|0.048847|0.055725|0.055493|0.048751|0.051421|0.173634|0.500000| |2.581500|2.691699|3.071497|2.742669|2.362667|4.162377|2.038589|2.789228|3.368838|3.178513|2.579695|2.258334|2.709669|2.739508|2.319103|3.232051|1.774231|1.640438|1.646908|3.638516|5.680024|8.648428|5.458085|0.123390|8.846458|17.556797|6.924325|4.720894|7.893081|5.428551|3.405661|6.066090|3.865894|0.063555|0.069397|0.079325|0.099127|0.054439|0.052219|0.056688|0.112927|0.062315|0.050130|0.044429|0.042185|0.047258|0.047593|0.042325|0.044609|0.215182|0.301674|0.500000| |2.563358|2.721868|3.201646|2.870903|2.415050|4.191028|2.072141|3.004868|3.736955|3.609220|2.874382|2.504283|2.960118|2.969671|2.529862|3.478763|1.898679|1.777004|1.730367|4.287965|6.672025|10.374888|6.767628|0.138712|8.721062|17.597919|5.468283|6.928577|12.539587|7.123943|4.418301|8.174680|4.646784|0.064071|0.066883|0.078950|0.106359|0.054290|0.053694|0.057825|0.124804|0.069455|0.053335|0.048269|0.045289|0.051857|0.049386|0.044265|0.047022|0.211775|0.301947|0.301613|0.500000| |2.064826|2.261239|2.577771|2.566692|2.247474|3.752150|2.041710|2.816004|3.461441|3.654678|3.031574|2.748552|3.203749|3.117029|2.595389|3.416774|1.970769|1.776114|1.890708|4.549687|7.527456|10.223951|6.932305|0.215664|8.738366|5.470386|17.537109|4.597480|6.667548|5.746754|3.280179|5.205727|4.048275|0.051699|0.056491|0.059547|0.076870|0.054669|0.051632|0.059327|0.105440|0.078429|0.054256|0.048971|0.045238|0.049764|0.055726|0.047686|0.052213|0.213319|0.139417|0.141410|0.122153|0.500000| |2.252858|2.408992|2.711544|2.584210|2.273854|3.905968|2.027374|2.705089|3.254201|3.204129|2.648581|2.358698|2.816406|2.809853|2.353287|3.211074|1.810932|1.642472|1.725655|3.732677|5.959574|8.611181|5.499368|0.144214|8.811783|6.914238|17.561246|4.063322|6.259647|4.977704|2.998513|4.988112|3.628718|0.055711|0.062193|0.066128|0.082191|0.054824|0.051214|0.057667|0.103827|0.065802|0.050674|0.044803|0.042223|0.046371|0.050732|0.044057|0.047078|0.214067|0.170395|0.209007|0.141007|0.301802|0.500000| |2.542311|2.840760|3.324128|3.257107|2.774615|4.622942|2.440999|3.530424|4.497549|4.392857|3.433646|2.931352|3.425612|3.447980|2.983406|4.070388|2.168119|1.923913|2.047860|5.135205|7.597316|12.660585|6.788961|0.173562|8.770907|6.805446|17.572243|4.477252|6.984307|5.091499|2.978961|4.928198|3.568282|0.062164|0.069464|0.073529|0.100314|0.065156|0.060581|0.070469|0.147079|0.080360|0.060810|0.052158|0.048916|0.054258|0.060848|0.051548|0.055481|0.173656|0.202016|0.169276|0.139228|0.301192|0.301677|0.500000| |1.755553|1.904816|2.182122|2.170323|1.889959|3.150727|1.727897|2.440310|2.972732|3.391528|2.943026|2.849666|3.254435|3.022557|2.436389|3.076304|1.898847|1.799569|1.774420|4.605913|9.235619|8.982370|7.588662|0.240074|5.847029|4.381758|4.455079|9.325340|10.861400|26.054503|9.309055|10.891685|10.775373|0.045351|0.046598|0.051149|0.066325|0.045217|0.045296|0.050011|0.086123|0.086645|0.051059|0.050828|0.045365|0.051465|0.050184|0.044833|0.050079|0.187185|0.105228|0.104842|0.125898|0.130184|0.105856|0.106789|0.500000| |1.496333|1.605797|1.804083|1.805353|1.604733|2.687881|1.492169|2.009727|2.335259|2.642487|2.444924|2.481558|2.923068|2.676763|2.082197|2.612338|1.717105|1.673997|1.611390|3.277695|6.721904|5.859227|4.051401|0.120742|3.435041|2.951460|2.882375|5.054699|7.656217|10.409480|9.341340|11.024438|26.013393|0.039321|0.039675|0.043364|0.054041|0.039080|0.039753|0.043088|0.065807|0.076587|0.045739|0.047972|0.042466|0.047935|0.044834|0.041113|0.046014|0.105303|0.074077|0.074086|0.087273|0.083579|0.072522|0.072715|0.226481|0.500000| |1.451177|1.536263|1.711038|1.685383|1.506165|2.554370|1.394817|1.840275|2.107165|2.311876|2.136100|2.135925|2.567922|2.394851|1.864036|2.381246|1.559839|1.535497|1.457670|2.762484|5.394287|5.047807|3.399231|0.095458|3.060237|2.787406|2.548518|4.324371|7.071420|8.158233|9.582579|13.933061|26.003333|0.038333|0.038402|0.042360|0.051530|0.036620|0.037378|0.039870|0.060036|0.064295|0.041918|0.043720|0.039270|0.044287|0.040415|0.037541|0.041331|0.094540|0.069560|0.071287|0.084964|0.071805|0.065884|0.064548|0.155883|0.316228|0.500000| 1493.394564 -9946.167483 3933.092845 -198.550721 -4718.230795 3222.797604 -1495.433191 2.001365 407AC00000000030 44ACBE9D307019A9 442F7273142BDECF 40F2762000000000 4048000000000000 42392A73CEC3FFFE