Version2.1 2020-12-06T04:54:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 25-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)COc1ccc(cc1)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccncc5)C(=O)C2 C21242244 RHF 6-31G(d) (6D,7F) CC(C)COc1ccc(cc1)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccncc5)C(=O)C2 C01[X(C28H29N3O2)] 180 C1 553 CC(COc1ccc(cc1)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1)C CC(COc1ccc(cc1)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1)C CC(C)COc1ccc(cc1)[C@@H]2CC(=O)C3=C(C2)Nc4ccccc4N[C@H]3c5ccncc5 InChIKey=CEZCQBYBSGQKQB-KMRXNPHXSA-N InChI=1S/C28H29N3O2/c1-18(2)17-33-22-9-7-19(8-10-22)21-15-25-27(26(32)16-21)28(20-11-13-29-14-12-20)31-24-6-4-3-5-23(24)30-25/h3-14,18,21,28,30-31H,15-17H2,1-2H3/t21-,28-/m0/s1 InChI=1/C28H29N3O2/c1-18(2)17-33-22-9-7-19(8-10-22)21-15-25-27(26(32)16-21)28(20-11-13-29-14-12-20)31-24-6-4-3-5-23(24)30-25/h3-14,18,21,28,30-31H,15-17H2,1-2H3/t21-,28-/m0/s1 CC(C)COc1ccc(cc1)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccncc5)C(=O)C2 C01[X(C28H29N3O2)] 180 C01 553 CC(COc1ccc(cc1)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1)C CC(CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@H]2[C]1[CH][CH][N][CH][CH]1)C CC(C)CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@H]3[C]5[CH][CH][N][CH][CH]5 InChIKey=CEZCQBYBSGQKQB-KMRXNPHXSA-N InChI=1S/C28H29N3O2/c1-18(2)17-33-22-9-7-19(8-10-22)21-15-25-27(26(32)16-21)28(20-11-13-29-14-12-20)31-24-6-4-3-5-23(24)30-25/h3-14,18,21,28,30-31H,15-17H2,1-2H3/t21-,28-/m0/s1 InChI=1/C28H29N3O2/c1-18(2)17-33-22-9-7-19(8-10-22)21-15-25-27(26(32)16-21)28(20-11-13-29-14-12-20)31-24-6-4-3-5-23(24)30-25/h3-14,18,21,28,30-31H,15-17H2,1-2H3/t21-,28-/m0/s1 3131.4051407820 -1390.2697567 1-A 24562.5145 117 436 553 |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| 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1514.04 1515.13 1545.05 1558.35 1572.39 1572.78 1577.12 1581.18 1597.18 1618.06 1650.26 1673.94 1686.36 1696.81 1701.68 1708.19 1733.24 1741.01 1753.29 1762.18 1783.13 1798.65 1803.78 1821.43 1839.23 1870.42 1878.77 1883.09 1885.33 1901.70 1914.47 1934.98 1947.72 1968.32 1995.20 2019.94 2026.16 2037.83 2050.02 2054.63 2061.79 2086.00 2102.95 2107.81 2142.29 2171.53 2174.33 2186.69 2198.30 2239.59 2242.67 2261.22 2272.08 2280.26 2295.80 2300.83 2320.02 2343.36 2352.12 2357.23 2372.81 2386.69 2393.53 2405.47 2417.28 2430.18 2445.41 2468.05 2549.61 2554.02 2583.79 2607.80 2608.95 2622.80 2639.60 2798.01 4588.77 4596.40 4601.69 4605.84 4606.65 4614.86 4623.63 4655.43 4664.36 4678.70 4691.58 4705.61 4728.89 4736.90 4741.00 4814.33 4828.07 4828.96 4830.11 4831.59 4834.33 4854.90 4859.84 4879.73 4881.21 4891.20 4900.18 5473.58 5571.82 0.557200 0.584127 0.585071 0.495991 -1389.712557 -1389.685630 -1389.684686 -1389.773766 2.987758D-04 MUNgauss RevisionA2.0 retrievium 06-Dec-2020 DUDE CC(C)COc1ccc(cc1)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccncc5)C(=O)C2 C21242244 RHF 6-31G(d) (6D,10F) C1 439.225977 |X|Y|Z| 51.387904 35.106396 143.837949 63.783284 27 6 7 24 3 |36.858105| |12.440991|36.858105| |7.534890|12.450337|36.858105| |7.622519|12.502448|7.542264|36.858105| |5.115826|8.007894|6.560227|13.556163|73.516695| |3.906869|5.202241|4.580763|7.975128|25.133153|36.858105| |3.152395|4.067361|3.853687|5.245768|14.574619|13.695269|36.858105| |2.622918|3.187983|3.042841|3.979113|9.416080|7.933154|13.819706|36.858105| |2.522598|2.953398|2.764661|3.759364|8.148646|6.776011|7.868203|13.667679|36.858105| |2.872071|3.327447|3.011979|4.495986|9.239162|7.937057|6.922161|8.029579|13.745835|36.858105| |3.627237|4.382114|3.797574|6.683587|13.978011|13.739387|7.955382|6.902384|7.849211|13.718010|36.858105| |2.107974|2.391590|2.271562|2.901740|5.968483|4.399163|5.002598|7.533252|12.539976|7.481368|4.973286|36.858105| 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|8.897655|17.525254|8.905758|9.010559|13.215672|4.945110|4.059962|3.166577|2.877123|3.160196|4.054034|2.343060|0.062324|2.128618|1.826012|1.735049|1.527841|0.041926|1.962092|1.408152|1.281010|1.241248|1.310078|1.447041|1.511289|2.311114|1.439621|1.452740|1.353128|1.722202|1.258135|1.331650|1.856669|3.090263|2.174299|0.212422|0.212958|0.173231|0.500000| |6.876360|8.794938|17.546697|5.490978|8.745045|3.686093|3.241829|2.638016|2.405573|2.580156|3.139887|2.022816|0.054333|1.913562|1.660727|1.555949|1.385921|0.037780|1.814406|1.320291|1.212071|1.188696|1.263343|1.387292|1.425210|2.157750|1.305725|1.322367|1.235025|1.571018|1.144414|1.207879|1.618760|2.684310|1.845986|0.206719|0.140651|0.168253|0.213299|0.500000| |6.836774|8.778178|17.517220|6.795814|10.165226|4.315089|3.604907|2.928155|2.722479|3.004032|3.757023|2.253850|0.059532|2.169386|1.851080|1.707132|1.504411|0.040600|1.969598|1.445675|1.320964|1.301401|1.397769|1.548411|1.581862|2.415177|1.416691|1.447805|1.346066|1.695858|1.227790|1.297196|1.761285|2.882067|2.025806|0.170136|0.139442|0.201912|0.173463|0.301584|0.500000| |5.480837|8.773718|17.594014|6.880342|13.095963|5.082825|4.465108|3.408097|2.985983|3.166049|3.960694|2.427214|0.065322|2.271705|1.926256|1.783812|1.565732|0.042627|2.048514|1.485671|1.349119|1.316702|1.404516|1.560379|1.615795|2.486308|1.455456|1.467587|1.354232|1.712929|1.252143|1.334345|1.856534|3.039508|2.151125|0.140817|0.122463|0.139353|0.212968|0.301343|0.301210|0.500000| |6.849082|8.832638|6.898662|17.517197|16.521147|7.087680|4.781642|3.809822|3.736926|4.603778|6.789462|2.912967|0.073769|2.740167|2.256366|2.077362|1.783788|0.047861|2.281253|1.665177|1.499160|1.463704|1.575379|1.772519|1.835997|2.861325|1.684422|1.737454|1.603769|1.997720|1.438339|1.523694|2.190679|3.536830|2.629358|0.140171|0.168384|0.202495|0.174865|0.140523|0.203729|0.171382|0.500000| |7.081321|8.836407|5.493040|17.536056|16.559666|7.096271|4.794947|3.817215|3.739500|4.599354|6.771041|2.913282|0.074047|2.617428|2.185198|2.068405|1.780917|0.048381|2.243521|1.612135|1.450834|1.401460|1.487919|1.664197|1.748086|2.712746|1.689249|1.728279|1.602428|2.013377|1.457390|1.542272|2.249114|3.690606|2.736587|0.143308|0.212895|0.173595|0.214436|0.123141|0.139903|0.140162|0.300663|0.500000| |3.108403|4.089457|4.028112|4.862530|13.476799|8.958975|17.734634|8.897398|5.607764|4.978901|5.667210|4.079780|0.114936|3.410330|2.741708|2.535805|2.136714|0.058996|2.748111|1.927468|1.693685|1.605721|1.696505|1.930425|2.090839|3.360577|1.903705|1.866166|1.668974|2.102335|1.566463|1.719436|2.723642|4.351087|3.333024|0.077865|0.082353|0.080902|0.117100|0.095475|0.101585|0.135700|0.120118|0.120573|0.500000| |2.335599|2.801696|2.732082|3.330423|7.625448|5.655464|8.993379|17.699488|8.901643|5.680485|4.965999|7.005481|0.230729|5.095573|3.920230|3.588021|2.877117|0.079966|3.655785|2.485510|2.108328|1.947884|2.045137|2.381575|2.697595|4.541479|2.433654|2.321770|2.008518|2.510536|1.899416|2.149824|3.891134|5.937683|4.897700|0.059064|0.063616|0.062730|0.078327|0.067183|0.072838|0.085434|0.088520|0.088724|0.215838|0.500000| |2.676753|2.981071|2.696143|3.912701|7.471213|5.667853|4.976810|5.672206|8.905635|17.703402|8.998078|6.896457|0.139717|6.107484|4.380100|3.962233|3.039555|0.079072|3.618238|2.589889|2.206935|2.083746|2.246582|2.658791|2.925256|4.922514|2.829784|2.972856|2.594222|3.089904|2.212607|2.413355|4.437595|6.515819|6.406658|0.064719|0.075811|0.075283|0.078222|0.065080|0.075713|0.077072|0.114127|0.113945|0.107955|0.124241|0.500000| |4.045692|4.658129|3.878820|7.391940|12.463608|8.870082|5.640688|4.971212|5.628022|8.953787|17.762757|4.076202|0.096513|3.685886|2.897768|2.668992|2.208702|0.058834|2.740960|1.981223|1.748567|1.683827|1.811172|2.075641|2.198890|3.519320|2.083592|2.165534|1.968716|2.416179|1.733923|1.851510|2.904607|4.581160|3.726593|0.091644|0.114679|0.114096|0.115535|0.089034|0.108828|0.107160|0.226485|0.224708|0.124217|0.107810|0.219329|0.500000| |1.989664|2.243783|2.220720|2.663957|5.384807|3.773667|4.191864|5.524688|6.866726|5.397231|4.126437|8.870308|0.219334|17.542243|8.939805|5.761739|4.125391|0.102456|5.402817|3.945069|3.105174|2.880521|3.203010|4.154965|4.931517|10.487197|3.355969|3.335473|2.715203|3.211171|2.371114|2.729274|4.958430|6.740617|5.566304|0.050270|0.054220|0.055939|0.059784|0.055019|0.062812|0.066182|0.077096|0.071615|0.099925|0.149886|0.143665|0.098382|0.500000| |2.069949|2.287037|2.199983|2.774167|5.394668|3.802038|3.869972|4.830695|6.938137|6.576353|4.608140|8.815567|0.174715|17.510748|8.967281|6.207819|4.260540|0.102886|5.153801|3.814317|3.044238|2.842279|3.165997|4.074925|4.733486|9.377476|3.723662|3.948230|3.183296|3.638470|2.610667|2.953704|5.641623|7.447529|6.777959|0.051725|0.057260|0.058688|0.060429|0.054336|0.062594|0.064003|0.081439|0.076677|0.089985|0.120682|0.208306|0.113878|0.303763|0.500000| |1.276024|1.372065|1.344956|1.527077|2.922154|1.857361|1.989775|2.320633|2.551028|2.286823|1.966032|3.193094|0.092833|3.540149|4.865052|5.751547|9.384940|0.239550|25.973076|9.599809|7.644670|4.931049|4.109913|4.348210|5.873138|6.785370|6.883547|4.996532|3.955462|5.123065|4.390129|6.045204|4.320943|7.479821|3.298851|0.033234|0.035495|0.035547|0.037578|0.034823|0.037515|0.039054|0.042989|0.042506|0.051725|0.067488|0.065477|0.050956|0.092059|0.088026|0.500000| |1.171927|1.245566|1.228922|1.374154|2.588141|1.618811|1.699319|1.925317|2.104366|1.955237|1.718389|2.502258|0.070371|2.852986|3.670686|3.870122|5.090885|0.123800|9.786482|8.954904|17.702175|8.934768|5.659610|4.986015|5.665593|5.670664|5.070073|4.526091|3.957178|5.138137|4.076405|4.722464|3.072216|5.278229|2.542186|0.030642|0.032516|0.032909|0.033884|0.031969|0.034577|0.035421|0.039065|0.038131|0.044406|0.054975|0.056544|0.045346|0.076187|0.074848|0.231639|0.500000| |1.132615|1.194799|1.189130|1.310318|2.440540|1.509047|1.561265|1.732899|1.883175|1.791954|1.603150|2.155927|0.059484|2.508496|3.029970|2.951992|3.382963|0.082641|5.680496|5.622365|8.935766|17.724972|8.898614|5.657447|4.941864|4.930311|3.452715|3.526704|3.288758|4.141560|3.003233|3.168782|2.424990|4.080748|2.133546|0.029683|0.031266|0.032080|0.032241|0.031003|0.033785|0.034105|0.037655|0.036132|0.040922|0.048827|0.051975|0.042829|0.068872|0.068208|0.116379|0.215818|0.500000| |1.248833|1.318157|1.321608|1.453840|2.697814|1.671252|1.711944|1.889920|2.069170|1.996767|1.789457|2.328714|0.062935|2.831108|3.295600|2.967950|3.093265|0.074253|4.920529|4.923838|5.652215|8.891720|17.726330|8.936391|5.630141|5.729333|3.063681|3.314833|3.020566|3.607116|2.526041|2.669273|2.430712|3.946675|2.228597|0.032592|0.034253|0.035703|0.035185|0.034263|0.037972|0.037866|0.042370|0.039761|0.044576|0.052520|0.058178|0.048000|0.079741|0.079266|0.092945|0.124170|0.213451|0.500000| |1.482913|1.586023|1.589288|1.785954|3.352056|2.126015|2.183616|2.463160|2.772876|2.655783|2.313358|3.180210|0.083861|4.252537|4.947436|3.944238|3.716813|0.086320|5.700981|5.643566|4.985002|5.661765|8.933769|17.690074|8.936096|10.016727|3.456772|3.783842|3.196434|3.660757|2.574628|2.823816|3.096031|4.762884|2.905542|0.038278|0.040531|0.042505|0.042032|0.040631|0.045858|0.045831|0.052536|0.048559|0.055786|0.067701|0.077821|0.061229|0.122796|0.121064|0.099335|0.108049|0.124219|0.215780|0.500000| |1.683249|1.842693|1.836610|2.121019|4.106207|2.707830|2.871821|3.432460|4.000411|3.589278|2.958400|4.964766|0.130059|8.037953|9.557267|5.840888|4.690472|0.107907|6.843215|5.831044|4.342327|4.114709|4.939544|7.642275|9.448119|26.090129|3.868149|3.972273|3.151848|3.629826|2.642190|3.042032|4.296654|6.128849|4.111858|0.043057|0.045988|0.047790|0.049024|0.046351|0.052489|0.053772|0.061908|0.057484|0.071740|0.095089|0.103051|0.075239|0.251344|0.202009|0.111589|0.099192|0.093081|0.116705|0.232209|0.500000| |1.498663|1.586927|1.524446|1.815755|3.379065|2.181514|2.209802|2.549797|3.061503|2.982492|2.473547|3.798273|0.095336|4.590772|6.143952|6.745667|6.770723|0.140465|7.424420|5.854412|4.779686|4.186888|4.263776|5.017017|6.073101|7.906080|8.859238|17.749974|8.944612|7.766502|5.059824|5.676927|5.250010|8.244161|4.252233|0.038401|0.042102|0.042380|0.042690|0.038966|0.043112|0.043485|0.052266|0.051370|0.055284|0.068962|0.093415|0.065975|0.107085|0.133860|0.126958|0.116971|0.098229|0.100546|0.125150|0.132825|0.500000| |1.336311|1.386926|1.326669|1.559509|2.839222|1.781949|1.773037|1.970646|2.281967|2.297053|2.000037|2.631001|0.067516|2.927745|3.436920|3.748798|4.052345|0.097271|4.836107|3.761227|3.640153|3.416210|3.331346|3.444543|3.649061|4.581326|5.656550|8.919536|17.697808|12.726160|5.929358|5.061950|3.418841|5.981620|2.962486|0.034496|0.037810|0.037861|0.037393|0.034276|0.037526|0.037398|0.044791|0.044508|0.045067|0.053179|0.071396|0.054815|0.072118|0.086012|0.092561|0.096476|0.087357|0.084110|0.088374|0.083856|0.215919|0.500000| |1.150592|1.202995|1.152850|1.328748|2.457623|1.527881|1.565196|1.745456|1.939570|1.867588|1.650862|2.254841|0.061449|2.329802|2.754769|3.273874|4.089836|0.114292|4.892812|3.294221|3.307304|2.837655|2.519153|2.518588|2.820300|3.558736|5.650091|5.053791|5.929044|12.714364|17.699929|8.917774|3.159026|6.271471|2.580068|0.030044|0.032606|0.032059|0.033055|0.030101|0.032093|0.032766|0.037276|0.037931|0.040630|0.048678|0.055351|0.044398|0.058608|0.063549|0.106235|0.100510|0.075713|0.062998|0.062956|0.064283|0.109323|0.130005|0.500000| |1.240208|1.317034|1.266474|1.464810|2.761945|1.743398|1.828441|2.095052|2.331538|2.160288|1.869820|2.840379|0.079688|2.908711|3.632638|4.710407|6.983259|0.224122|7.666490|4.404997|4.070400|3.205898|2.821003|2.928981|3.533885|4.528170|8.865689|5.678637|5.064875|7.764749|8.936934|17.712396|4.405339|9.118264|3.274723|0.032296|0.034985|0.034389|0.036311|0.032911|0.035105|0.036377|0.040890|0.041578|0.047358|0.059573|0.063104|0.049223|0.072414|0.075887|0.175937|0.124990|0.081925|0.068229|0.071787|0.078770|0.123835|0.109403|0.215462|0.500000| |2.058073|2.251027|2.073193|2.732002|5.266464|3.698382|3.727756|4.626114|6.735022|6.569655|4.544016|8.805114|0.174347|6.917623|5.882276|6.291233|4.400690|0.115145|4.712401|3.176468|2.620767|2.366053|2.464765|2.914297|3.427313|5.769203|4.045952|4.098801|3.390142|4.003969|2.934761|3.330749|9.010930|11.854300|17.507954|0.051395|0.058730|0.056996|0.061172|0.051719|0.057335|0.059665|0.076514|0.079762|0.086787|0.115517|0.221219|0.113632|0.140356|0.199947|0.084045|0.067875|0.058421|0.061969|0.080928|0.109601|0.125918|0.088954|0.071731|0.086296|0.500000| |2.010439|2.235155|2.057629|2.667314|5.317568|3.722855|4.022992|5.197965|6.757396|5.580234|4.185340|8.753014|0.213296|5.533419|4.898412|5.562393|4.147763|0.118473|4.504089|2.897505|2.413352|2.150352|2.192238|2.536842|3.000941|4.941883|3.616509|3.383558|2.859055|3.550987|2.715871|3.141385|9.010994|13.641497|17.605285|0.050659|0.057394|0.054590|0.062254|0.051674|0.055773|0.060025|0.072179|0.077762|0.095369|0.137450|0.154604|0.100985|0.123694|0.138993|0.082480|0.063878|0.053644|0.055179|0.069449|0.093733|0.097975|0.073576|0.068119|0.085651|0.302781|0.500000| 1388.859330 -9507.963550 3789.876695 -192.447656 -4521.675180 3131.405366 -1390.269814 2.001016 40B4400000000003 44B7A6CF333C144E 4439E010A113C772 42492468F1000005 B4B16C2614EA0801 444232986DFE8D7B