Version2.4 2021-05-26T11:57:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1COc2ccc(cc2Br)Cl)[C@H]3C(=C(OC4=C3C(=O)CCC4)N)C#N C00648669 RHF 6-31G(d) (6D,7F) COc1ccc(cc1COc2ccc(cc2Br)Cl)[C@H]3C(=C(OC4=C3C(=O)CCC4)N)C#N C01[X(C24H20Br1Cl1N2O4)] 150 C1 539 N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)COc1ccc(cc1Br)Cl)OC)C(=O)CCC2 N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)COc1ccc(cc1Br)Cl)OC)C(=O)CCC2 COc1ccc(cc1COc2ccc(Cl)cc2Br)[C@H]3C(=C(N)OC4=C3C(=O)CCC4)C#N InChIKey=FWQIACLTQIKGGT-QFIPXVFZSA-N InChI=1S/C24H20BrClN2O4/c1-30-19-7-5-13(9-14(19)12-31-20-8-6-15(26)10-17(20)25)22-16(11-27)24(28)32-21-4-2-3-18(29)23(21)22/h5-10,22H,2-4,12,28H2,1H3/t22-/m0/s1 InChI=1/C24H20BrClN2O4/c1-30-19-7-5-13(9-14(19)12-31-20-8-6-15(26)10-17(20)25)22-16(11-27)24(28)32-21-4-2-3-18(29)23(21)22/h5-10,22H,2-4,12,28H2,1H3/t22-/m0/s1 COc1ccc(cc1COc2ccc(cc2Br)Cl)[C@H]3C(=C(OC4=C3C(=O)CCC4)N)C#N C01[X(C24H20Br1Cl1N2O4)] 150 C01 539 N#CC1=C(N)OC2=C([C@H]1c1ccc(c(c1)COc1ccc(cc1Br)Cl)OC)C(=O)CCC2 N#CC1=C(N)OC2=C([C@H]1[C]1[CH][CH][C]([C]([CH]1)CO[C]1[CH][CH][C]([CH][C]1Br)Cl)OC)C(=O)CCC2 CO[C]1[CH][CH][C]([CH][C]1CO[C]2[CH][CH][C](Cl)[CH][C]2Br)[C@H]3C(=C(N)OC4=C3C(=O)CCC4)C#N InChIKey=FWQIACLTQIKGGT-QFIPXVFZSA-N InChI=1S/C24H20BrClN2O4/c1-30-19-7-5-13(9-14(19)12-31-20-8-6-15(26)10-17(20)25)22-16(11-27)24(28)32-21-4-2-3-18(29)23(21)22/h5-10,22H,2-4,12,28H2,1H3/t22-/m0/s1 InChI=1/C24H20BrClN2O4/c1-30-19-7-5-13(9-14(19)12-31-20-8-6-15(26)10-17(20)25)22-16(11-27)24(28)32-21-4-2-3-18(29)23(21)22/h5-10,22H,2-4,12,28H2,1H3/t22-/m0/s1 3791.6146706631 -4358.1776374 1-A 21102.2452 131 408 539 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05842 -104.82344 -64.46936 -58.60858 -58.60669 -58.60650 -20.65488 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12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 34.96885 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 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 10301.2507 33049.8443 36164.7672 0.99986 0.01618 0.00449 -0.01625 0.99971 0.01754 -0.00421 -0.01761 0.99984 1 0.00841 0.00262 0.00239 0.17520 0.05461 0.04990 12.75 17.71 37.57 40.36 53.27 56.65 95.82 114.17 136.96 139.29 141.73 159.19 185.70 201.14 203.75 237.51 255.90 271.76 295.45 336.44 351.90 363.59 388.22 407.15 414.43 451.12 488.71 509.73 535.52 547.56 554.09 558.25 574.98 624.53 643.32 697.55 716.86 720.94 744.59 770.73 806.26 827.65 842.11 849.97 892.73 901.34 904.50 915.13 936.99 958.20 1014.42 1018.08 1032.42 1097.49 1129.30 1131.28 1144.64 1170.42 1182.21 1228.18 1237.14 1276.84 1334.03 1343.42 1348.91 1375.61 1404.92 1410.79 1486.32 1498.11 1537.65 1553.49 1562.39 1569.08 1627.78 1645.78 1668.53 1675.38 1678.43 1710.26 1711.50 1735.12 1750.70 1776.21 1783.03 1807.85 1817.87 1843.06 1847.93 1862.12 1867.21 1911.11 1919.27 1927.91 1942.10 1954.05 2002.51 2012.80 2017.03 2022.26 2047.88 2069.30 2079.33 2110.68 2137.19 2163.04 2191.60 2218.59 2219.03 2236.41 2254.14 2298.92 2317.58 2341.15 2347.58 2371.04 2374.52 2383.59 2388.99 2405.68 2430.09 2537.60 2576.92 2581.70 2583.43 2618.76 2652.20 2739.52 2861.31 3701.94 4600.93 4604.46 4620.41 4629.90 4630.10 4675.31 4689.13 4689.83 4698.98 4713.20 4730.36 4786.68 4835.13 4888.89 4896.51 4917.66 4920.37 4925.74 5482.08 5646.63 0.428024 0.455658 0.456602 0.364733 -4357.749613 -4357.721979 -4357.721035 -4357.812905 3.081335D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COc1ccc(cc1COc2ccc(cc2Br)Cl)[C@H]3C(=C(OC4=C3C(=O)CCC4)N)C#N C00648669 RHF 6-31G(d) (6D,10F) C1 514.029496 |X|Y|Z| 123.644894 60.965015 45.800228 70.152234 24 6 8 22 2 |36.858105| |13.610348|73.516695| |7.994897|25.020528|36.858105| |6.721345|13.986261|13.776313|36.858105| |4.513633|9.243359|7.958659|13.723856|36.858105| |3.781523|8.182685|6.832720|7.889102|13.790297|36.858105| |3.989653|9.424365|7.954681|6.890223|7.997928|13.678454|36.858105| |5.255969|14.577648|13.649398|7.909741|6.882219|7.875967|13.798186|36.858105| |4.671255|12.611866|7.648776|5.050451|4.454170|4.987054|7.504546|12.619223|36.858105| |3.483648|8.319952|5.203645|3.988529|3.857206|4.640442|7.020829|8.042758|13.564140|73.516695| |2.988795|6.757657|3.933868|3.153270|3.038039|3.510089|4.717002|5.232088|7.994790|25.362381|36.858105| |3.010107|6.660072|3.607220|2.884099|2.689525|2.961343|3.773352|4.403315|6.698934|14.047753|13.730559|36.858105| |2.507701|5.286049|2.858784|2.383716|2.253687|2.458267|2.996342|3.339369|4.504043|9.252837|7.900283|13.737034|36.858105| |2.185329|4.544708|2.533888|2.170377|2.104371|2.329993|2.802540|2.977526|3.788742|8.229369|6.847330|7.963874|13.838008|36.858105| |2.172598|4.564559|2.633215|2.273365|2.254513|2.565050|3.122880|3.189799|3.971378|9.397871|7.884663|6.882484|7.951568|13.756561|36.858105| |2.474315|5.361238|3.179804|2.692022|2.687732|3.148898|4.028428|4.070601|5.236080|14.534771|13.644646|7.970429|6.905149|7.983808|13.830678|36.858105| |2.285322|4.878316|3.045704|2.701262|2.846410|3.503874|4.373286|3.920423|4.369893|11.373405|6.673703|4.599129|4.097004|4.615564|6.734529|10.073979|2539.412838| |1.849457|3.728150|2.064359|1.813444|1.764574|1.922870|2.232462|2.341814|2.825119|5.781100|4.209623|4.761400|7.028738|10.927869|7.035016|4.775867|117.471785|448.794386| |2.911257|5.975464|4.412269|4.982338|7.500689|12.454781|7.514843|4.992606|3.756030|6.740622|3.042297|2.563248|2.198998|2.144746|2.398279|2.891079|116.885692|14.475654|36.858105| |2.689185|5.597223|4.014815|4.202771|5.618997|8.990034|7.448313|4.839256|3.847720|7.351344|3.322507|2.721159|2.339510|2.318646|2.653462|3.249169|139.930920|15.524111|17.586512|0.500000| |2.669094|5.277629|3.738307|4.336648|6.171718|7.513323|5.243437|3.976640|3.131500|5.560319|2.603815|2.250101|1.965009|1.922262|2.125614|2.497700|99.228838|13.208176|12.547803|0.248442|36.858105| |2.441622|4.662749|3.195460|3.795634|5.158046|5.416843|3.985914|3.246798|2.629221|4.609869|2.215892|1.958469|1.735288|1.698422|1.855476|2.133938|83.127279|11.863675|7.596271|0.162966|14.226186|36.858105| |2.357527|4.451465|3.018515|3.609185|4.825927|4.893281|3.649430|3.027238|2.470786|4.312850|2.089073|1.859839|1.655445|1.620060|1.762359|2.013263|77.897970|11.378281|6.611880|0.143212|8.104208|14.169458|73.516695| |2.427126|4.660054|3.193249|3.755738|5.067853|5.430911|4.036866|3.270824|2.654677|4.668507|2.244371|1.979691|1.754005|1.718675|1.880644|2.164946|84.592404|11.995367|7.639731|0.164328|6.963529|8.152091|24.890039|36.858105| |2.650546|5.273499|3.733667|4.276876|6.012977|7.525492|5.350067|4.017498|3.172538|5.657527|2.647880|2.281053|1.991203|1.950448|2.161726|2.544981|101.573143|13.382952|12.573751|0.250551|7.759600|6.935760|14.355079|14.354347|36.858105| |2.535489|5.090912|3.508105|3.781827|4.786346|5.898816|4.984321|3.878922|3.198579|5.829453|2.762393|2.368774|2.075628|2.045554|2.279769|2.683211|107.727445|14.012069|7.394888|0.194806|4.978047|4.515875|9.146700|7.850368|12.821945|36.858105| |2.603222|5.377206|3.699979|3.758637|4.547583|5.935712|5.700953|4.343593|3.665800|6.936620|3.244886|2.708758|2.349406|2.326023|2.635517|3.171695|130.471764|15.661085|6.719085|0.202054|4.455514|3.840362|7.229405|5.431074|8.152411|15.944749|73.516695| |2.236760|4.352430|2.873871|3.106308|3.712687|4.125119|3.617278|3.049124|2.620545|4.728521|2.325796|2.050931|1.834608|1.814319|1.993751|2.278418|89.107309|12.694651|4.818115|0.127122|3.810524|3.762171|8.076634|6.699093|7.411034|12.553054|14.296425|36.858105| |2.227860|4.213413|2.761049|3.107449|3.717444|3.822434|3.223057|2.798026|2.379261|4.173897|2.060468|1.852026|1.661666|1.628553|1.762551|1.992957|75.882617|11.499728|4.358312|0.108139|3.727187|3.955945|9.222223|7.644641|6.618188|7.523728|9.377537|12.484992|36.858105| |2.175298|4.093076|2.705931|3.117699|3.873639|3.962478|3.199308|2.729692|2.295227|4.032484|1.984670|1.779222|1.597481|1.569233|1.702546|1.926022|74.112205|11.099921|4.863475|0.116314|4.516071|5.257229|14.345597|12.703532|7.556787|6.483640|8.194968|7.592162|12.478208|36.858105| |2.230766|4.165675|2.763618|3.240673|4.080471|4.072363|3.220426|2.755102|2.298111|4.014759|1.969160|1.768087|1.584503|1.552253|1.680758|1.902980|72.950551|10.974443|5.010942|0.118288|7.869673|13.997278|15.259042|5.450075|4.655818|3.428774|5.360701|3.023810|3.233708|4.189148|53.358707| |2.598637|5.151806|3.561539|3.940511|5.073693|5.993050|4.846927|3.836226|3.125360|5.612663|2.656306|2.297075|2.012283|1.973453|2.184118|2.559889|101.300380|13.560025|7.473272|0.191663|13.315168|8.032713|9.325547|4.579579|5.022648|3.774290|6.419361|3.013574|2.917091|3.382282|9.130428|36.858105| |2.473036|4.877710|3.267138|3.489390|4.172857|4.741060|4.212679|3.518256|2.987111|5.405235|2.610700|2.276190|2.010194|1.977250|2.181688|2.531602|98.959585|13.652479|5.312628|0.146052|7.414471|5.614795|7.201616|3.598752|3.886123|3.125062|5.452541|2.570968|2.485148|2.818709|7.313352|16.725445|53.358707| |17.563403|16.445531|7.013990|6.723704|4.571798|3.725698|3.789783|4.748848|4.114648|5.659233|2.742988|2.734979|2.311060|2.040520|2.039748|2.312642|73.898562|13.989874|2.901261|0.073536|2.637969|2.455814|4.310161|2.521532|2.726343|2.629949|4.738253|2.354828|2.379253|2.293003|3.039556|2.502433|3.193549|0.500000| |17.566070|16.448149|7.041449|6.732009|4.584595|3.739331|3.805646|4.772634|4.135197|5.694422|2.757260|2.746621|2.319343|2.048141|2.048430|2.324014|74.274520|14.033442|2.911766|0.074007|2.758016|2.538767|4.295116|2.430508|2.616008|2.438568|4.387961|2.150601|2.167022|2.160996|3.204793|2.727583|3.563623|0.298890|0.500000| |17.643418|16.993385|5.870234|4.901033|3.617624|3.176996|3.415420|4.416664|4.303978|5.812357|2.908778|3.037692|2.561771|2.201550|2.146718|2.403783|73.832850|15.077693|2.533824|0.066235|2.338922|2.151636|3.701135|2.142604|2.327638|2.260102|4.156979|2.021209|2.002588|1.946660|2.704919|2.303271|3.024435|0.299993|0.299919|0.500000| |7.456123|12.494830|8.886563|17.760855|8.942282|5.641142|4.964535|5.623104|4.111358|5.893849|2.733038|2.569220|2.166487|1.971766|2.038792|2.361609|79.893452|13.448695|4.079600|0.096620|3.763239|3.477101|5.986989|3.421365|3.693726|3.288443|5.694380|2.826609|2.920173|2.940530|4.191773|3.454050|4.239114|0.224651|0.223770|0.145823|0.500000| |3.919605|7.464318|5.670592|8.972015|17.705606|8.921153|5.662006|4.956084|3.559201|5.654259|2.601038|2.335241|1.999870|1.885226|2.013160|2.353926|85.617087|12.908144|6.939553|0.140402|6.523389|6.091072|10.455466|5.820422|6.189365|4.628989|7.353880|3.754809|3.991957|4.374606|6.506212|5.058190|5.563836|0.113180|0.113463|0.089143|0.218008|0.500000| |3.337730|7.630188|5.666947|4.965428|5.675577|8.909067|17.773349|9.000520|6.966261|14.532035|5.384263|4.019910|3.205884|3.080706|3.572473|4.813798|194.251782|19.387575|6.992073|0.230257|4.909519|3.723438|6.059207|3.801019|5.079358|4.992771|10.909117|3.598651|3.088608|3.054031|4.128487|4.673403|5.647540|0.088202|0.088503|0.082301|0.107795|0.124301|0.500000| |4.803772|12.704339|6.827206|4.647445|4.007672|4.298748|5.889259|8.892854|17.562891|16.545563|7.104852|6.791032|4.613520|3.768915|3.809425|4.785860|132.391779|22.806427|3.331746|0.093711|2.782798|2.399649|4.100447|2.503718|2.954788|3.067748|6.250271|2.579183|2.345124|2.216089|2.870047|2.719060|3.518141|0.120612|0.112299|0.126905|0.109130|0.091123|0.152602|0.500000| |4.871380|12.896612|6.883451|4.668658|4.014012|4.292763|5.862625|8.900905|17.568702|16.545505|7.085401|6.783983|4.605981|3.760235|3.798679|4.770315|131.988830|22.763815|3.326194|0.093826|2.909905|2.469199|4.078786|2.408517|2.804321|2.763074|5.470500|2.311023|2.138471|2.093038|3.000767|2.995851|4.004385|0.113167|0.122628|0.128799|0.109733|0.091306|0.151163|0.301929|0.500000| |3.474374|7.807372|3.995606|3.102602|2.797825|2.995440|3.788414|4.697422|7.451215|12.572270|8.902654|17.773403|8.973131|5.677970|4.961511|5.652725|129.798482|31.640700|2.531330|0.073065|2.232422|1.954726|3.307158|1.972633|2.258187|2.324914|4.661299|2.021248|1.849586|1.775417|2.408756|2.270216|3.053874|0.086040|0.086368|0.099483|0.077319|0.067151|0.106978|0.226873|0.227602|0.500000| |2.435413|5.016153|2.646639|2.224742|2.081096|2.225506|2.653415|2.983126|3.904937|7.461540|5.635530|8.923348|17.749420|8.945987|5.654151|4.971185|113.267201|53.614651|1.992074|0.058145|1.799964|1.607223|2.736209|1.622717|1.821037|1.890934|3.753909|1.692629|1.549698|1.489551|2.013228|1.841317|2.508871|0.062334|0.062514|0.070422|0.057006|0.051729|0.077142|0.113807|0.113711|0.216979|0.500000| |1.952220|4.035445|2.347183|2.071559|2.082777|2.371387|2.814596|2.799649|3.322489|7.600919|5.628746|4.961268|5.655283|8.907415|17.772850|8.958741|221.826249|53.667163|2.274181|0.070363|2.034379|1.787379|3.023576|1.812321|2.069395|2.187404|4.471404|1.931681|1.703286|1.650104|2.213254|2.091951|2.851709|0.051329|0.051539|0.053427|0.051921|0.052273|0.089688|0.088519|0.088284|0.107742|0.124303|0.500000| |2.234658|4.353059|2.825832|2.981173|3.420040|3.750092|3.451315|3.001263|2.636574|4.753120|2.362021|2.097391|1.881204|1.857277|2.031006|2.308984|88.689139|13.008323|4.084545|0.110197|3.250291|3.158152|6.519171|4.963936|5.578943|9.003344|13.413283|17.598778|8.743449|5.497056|3.553184|2.668120|3.160400|0.065750|0.058870|0.056534|0.075697|0.093860|0.095772|0.073595|0.064144|0.057450|0.048295|0.054543|0.500000| |2.007741|3.896963|2.539695|2.708444|3.203492|3.600657|3.224255|2.721479|2.391731|4.400035|2.200022|1.938067|1.754426|1.756586|1.942416|2.198710|87.661940|12.398264|4.349443|0.120002|3.595818|3.581661|7.573766|5.926064|6.251826|9.031659|12.012757|17.495042|8.830237|6.817063|3.992420|2.900582|3.401349|0.058081|0.053979|0.050885|0.068850|0.090147|0.091570|0.064992|0.059192|0.052576|0.044938|0.052909|0.303094|0.500000| |2.461560|4.614546|3.030341|3.478722|4.108973|4.023776|3.368983|2.989672|2.507983|4.299100|2.107240|1.908943|1.700839|1.648481|1.768621|2.004419|74.677950|11.597904|4.281155|0.103647|3.629091|3.806897|8.647777|6.744190|6.147133|6.740959|8.923194|8.865449|17.537990|8.884527|4.266341|2.864048|3.332727|0.074357|0.066090|0.060925|0.091844|0.123535|0.087160|0.069336|0.062474|0.053522|0.044220|0.047069|0.213196|0.173538|0.500000| |2.012874|3.762926|2.409722|2.670517|3.085787|3.140925|2.735842|2.431529|2.117882|3.727648|1.871876|1.700211|1.542418|1.517114|1.633373|1.822828|68.867456|10.829811|3.509115|0.089623|3.115979|3.333518|7.539803|5.561503|4.856806|5.494442|7.575600|8.826757|17.570237|8.842945|3.872742|2.528088|2.990845|0.059762|0.054385|0.050853|0.070875|0.091535|0.073606|0.058463|0.053350|0.047132|0.040175|0.044084|0.208429|0.213883|0.303197|0.500000| |1.951049|3.672976|2.395264|2.695651|3.276544|3.432075|2.862703|2.449256|2.103978|3.754661|1.872325|1.678585|1.521574|1.508253|1.642185|1.843079|71.720468|10.748266|4.287049|0.107809|4.132031|4.827206|12.314262|8.998916|6.144011|5.548624|7.395600|6.646252|8.784674|17.505220|5.467026|3.198546|3.681810|0.056578|0.053958|0.049026|0.070709|0.100403|0.077775|0.056323|0.053628|0.046204|0.039413|0.044597|0.137073|0.194352|0.173729|0.216723|0.500000| |2.159957|3.983923|2.603661|3.052676|3.720117|3.606790|2.918970|2.557821|2.154892|3.731234|1.845659|1.674691|1.507439|1.472958|1.583182|1.778785|67.223216|10.474534|4.197111|0.099562|4.122681|5.016157|13.762335|9.036574|5.791021|4.913051|6.688104|5.516239|8.781364|17.565898|5.779115|3.173697|3.647353|0.063700|0.060133|0.053653|0.082227|0.120971|0.076219|0.057992|0.055227|0.046764|0.039300|0.042540|0.122965|0.138568|0.218367|0.206500|0.303640|0.500000| |2.180420|4.085110|2.687822|3.084605|3.781771|3.839632|3.137456|2.703318|2.282956|4.012778|1.978050|1.776331|1.595832|1.566811|1.697814|1.918384|73.563874|11.089446|4.598791|0.113253|7.226816|9.451390|10.839747|4.417669|4.040879|3.087294|4.976259|2.703786|2.815204|3.489391|26.020056|7.574276|8.855079|0.059820|0.064345|0.054281|0.081157|0.117969|0.082972|0.057688|0.061535|0.049267|0.041364|0.045695|0.065898|0.073431|0.076057|0.069602|0.094220|0.096848|0.500000| |2.033254|3.763647|2.456652|2.847929|3.489905|3.473642|2.819688|2.445714|2.075142|3.640507|1.807381|1.632906|1.475648|1.451190|1.567588|1.758505|67.323050|10.345375|4.234112|0.102796|5.902313|9.506441|14.415122|5.183935|4.221191|3.221167|4.991448|2.954304|3.227138|4.285172|26.027091|5.076346|5.844400|0.056973|0.059245|0.050743|0.076195|0.112778|0.074615|0.053505|0.055262|0.045335|0.038398|0.042347|0.070683|0.080813|0.085576|0.080395|0.118178|0.123704|0.314900|0.500000| 4355.946922 -17936.033987 5723.495460 -295.413725 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