Version2.0 2020-08-09T19:27:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)Cn2cccc(c2=O)C(=O)NNC(=O)NC[C@@H]3CCCO3 C65145644 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)Cn2cccc(c2=O)C(=O)NNC(=O)NC[C@@H]3CCCO3 C01[X(C20H24N4O4)] 150 C1 468 O=C(NNC(=O)c1cccn(c1=O)Cc1cccc(c1)C)NC[C@@H]1CCCO1 O=C(NNC(=O)c1cccn(c1=O)Cc1cccc(c1)C)NC[C@@H]1CCCO1 Cc1cccc(CN2C=CC=C(C(=O)NNC(=O)NC[C@@H]3CCCO3)C2=O)c1 InChIKey=GEQUBDZUFZTETL-INIZCTEOSA-N InChI=1S/C20H24N4O4/c1-14-5-2-6-15(11-14)13-24-9-3-8-17(19(24)26)18(25)22-23-20(27)21-12-16-7-4-10-28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,22,25)(H2,21,23,27)/t16-/m0/s1 InChI=1/C20H24N4O4/c1-14-5-2-6-15(11-14)13-24-9-3-8-17(19(24)26)18(25)22-23-20(27)21-12-16-7-4-10-28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,22,25)(H2,21,23,27)/t16-/m0/s1/f/h21-23H Cc1cccc(c1)Cn2cccc(c2=O)C(=O)NNC(=O)NC[C@@H]3CCCO3 C01[X(C20H24N4O4)] 150 C01 468 O=C(NNC(=O)c1cccn(c1=O)Cc1cccc(c1)C)NC[C@@H]1CCCO1 O=C(NNC(=O)[C]1=[CH][CH]=CN([C]1[O])C[C]1[CH][CH][CH][C]([CH]1)C)NC[C@@H]1CCCO1 C[C]1[CH][CH][CH][C]([CH]1)CN2C=CC=C([C]2[O])C(=O)NNC(=O)NC[C@@H]3CCCO3 InChIKey=GEQUBDZUFZTETL-INIZCTEOSA-N InChI=1S/C20H24N4O4/c1-14-5-2-6-15(11-14)13-24-9-3-8-17(19(24)26)18(25)22-23-20(27)21-12-16-7-4-10-28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,22,25)(H2,21,23,27)/t16-/m0/s1 InChI=1/C20H24N4O4/c1-14-5-2-6-15(11-14)13-24-9-3-8-17(19(24)26)18(25)22-23-20(27)21-12-16-7-4-10-28-16/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,22,25)(H2,21,23,27)/t16-/m0/s1/f/h21-23H 2523.3462903727 -1288.6224888 1-A 17255.2053 102 366 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.54903 -20.54005 -20.52762 -20.49366 -15.64767 -15.60591 -15.59459 -15.56038 -11.37557 -11.35664 -11.35252 -11.32274 -11.29083 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12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 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 4759.0920 27269.8305 29459.5700 0.99998 -0.00548 -0.00201 0.00547 0.99998 -0.00335 0.00203 0.00334 0.99999 1 0.01820 0.00318 0.00294 0.37922 0.06618 0.06126 11.89 18.15 25.35 29.05 33.09 45.33 69.44 72.90 80.90 93.79 123.01 129.43 162.25 224.78 281.58 292.03 324.85 341.47 347.82 362.91 408.92 438.90 445.59 485.96 516.41 558.97 619.85 655.16 669.73 693.33 699.23 718.38 786.18 807.20 827.61 843.51 852.66 874.23 905.64 919.86 964.06 992.54 1030.95 1044.24 1054.81 1118.54 1158.45 1167.34 1211.97 1231.06 1260.80 1284.83 1296.39 1306.35 1328.07 1364.00 1367.23 1384.09 1414.94 1428.00 1448.22 1463.27 1484.40 1489.64 1512.95 1525.25 1555.05 1576.30 1585.10 1592.61 1620.50 1637.98 1638.50 1653.03 1689.54 1729.15 1735.34 1772.32 1796.69 1805.47 1812.02 1821.61 1827.84 1857.19 1894.73 1896.97 1908.91 1915.18 1931.80 1965.15 1979.15 1980.98 2006.20 2033.80 2062.23 2091.92 2102.90 2121.67 2125.72 2162.66 2168.87 2176.42 2214.42 2227.85 2255.14 2277.14 2302.33 2327.04 2342.56 2348.00 2350.03 2355.57 2365.25 2370.24 2375.03 2397.45 2431.18 2467.08 2492.85 2505.57 2579.42 2609.95 2613.86 2695.25 2795.92 2819.91 4608.50 4609.28 4616.08 4617.43 4637.02 4642.13 4683.27 4691.88 4695.06 4711.39 4724.09 4725.26 4788.62 4794.80 4830.46 4840.30 4856.29 4881.15 4902.03 4918.14 4933.88 5507.07 5539.97 5611.04 0.462743 0.487508 0.488452 0.399877 -1288.159746 -1288.134981 -1288.134037 -1288.222612 2.970820D-04 MUNgauss RevisionA2.0 retrievium 09-Aug-2020 DUDE Cc1cccc(c1)Cn2cccc(c2=O)C(=O)NNC(=O)NC[C@@H]3CCCO3 C65145644 RHF 6-31G(d) (6D,10F) C1 384.179755 |X|Y|Z| 28.984010 45.182476 119.889832 53.947371 24 6 7 8 19 4 1 |36.858105| |12.605168|36.858105| |7.537316|13.766113|36.858105| |5.004979|7.901343|13.702785|36.858105| |4.421808|6.810812|7.923051|13.813517|36.858105| |5.006457|7.850444|6.863386|7.943955|13.664873|36.858105| |7.556463|13.654599|7.989707|6.919808|7.950250|13.767284|36.858105| |3.785140|4.998989|4.441348|5.028743|7.548591|12.585340|7.574267|36.858105| |3.217128|4.053127|3.767282|4.309065|6.038785|7.639021|5.445019|12.921522|53.358707| |3.234438|3.898266|3.515370|3.784747|4.800110|6.024899|5.081472|7.823460|19.099349|36.858105| |2.729118|3.166421|2.956918|3.179280|3.817734|4.339102|3.816671|5.154724|10.939377|14.171352|36.858105| |2.378905|2.768514|2.687279|2.984232|3.587191|3.813919|3.244948|4.530111|9.493295|8.069505|13.431548|36.858105| |2.362882|2.809947|2.784520|3.209926|4.004177|4.112610|3.315046|5.058624|10.800630|6.930486|7.864226|14.052743|36.858105| |2.700353|3.333614|3.282785|3.900711|5.309366|5.600273|4.121194|7.743473|18.720937|7.912761|6.726253|7.816224|13.086263|36.858105| |2.594744|3.217942|3.255749|3.988962|5.490797|5.371115|3.892352|7.043176|11.526077|5.447366|4.709456|5.340063|8.032418|15.677116|73.516695| |2.024667|2.362371|2.391827|2.756675|3.293476|3.235132|2.685622|3.767441|6.804770|4.486264|5.058511|7.834166|12.698687|7.327319|11.345787|36.858105| |1.858654|2.128121|2.153245|2.433108|2.810000|2.766776|2.374845|3.124846|5.454408|3.865729|4.591394|6.974404|8.093623|5.178874|8.110868|15.859033|73.516695| |1.944933|2.275388|2.332629|2.725485|3.258495|3.122948|2.569045|3.618120|6.038690|3.763660|3.920880|5.226285|7.804751|6.522143|12.428948|14.022292|15.118855|53.358707| |1.725955|1.986669|2.054777|2.373558|2.732752|2.587727|2.190365|2.888521|4.582162|2.975901|3.123561|3.972193|5.127753|4.449405|8.524636|8.051591|12.583113|18.862475|53.358707| |1.563459|1.770364|1.809004|2.045396|2.324226|2.251195|1.947471|2.527433|3.944053|2.630184|2.783530|3.458234|4.175688|3.638926|6.795323|5.996366|10.546244|10.816969|18.631196|36.858105| |1.438878|1.613642|1.655389|1.856266|2.068639|1.994220|1.751666|2.193183|3.370845|2.292843|2.436843|2.959260|3.410984|3.001107|5.545122|4.617361|8.683303|7.492018|11.573229|15.850910|73.516695| |1.570123|1.771499|1.783992|1.998780|2.293814|2.275384|1.972832|2.623121|4.075409|2.708658|2.840735|3.478708|4.179522|3.722429|6.926548|5.570530|9.358342|9.554937|11.174066|14.131162|14.979972|53.358707| |1.426595|1.585855|1.585755|1.747590|1.975355|1.981572|1.754494|2.265154|3.451994|2.355889|2.478191|2.933170|3.319092|2.997757|5.468790|4.087395|7.263174|6.283511|7.051475|7.795774|12.023539|17.965956|36.858105| |1.421783|1.568695|1.550690|1.689035|1.907284|1.947198|1.743033|2.242010|3.463955|2.433046|2.614667|3.084118|3.335862|2.935111|5.137324|3.957646|7.302103|5.529355|5.725230|5.539733|8.821350|10.579356|12.545088|36.858105| |1.435915|1.584983|1.570409|1.711170|1.926915|1.960202|1.756042|2.240410|3.524897|2.515284|2.772385|3.345711|3.546281|2.996997|5.133830|4.331678|8.513219|5.754234|5.996924|5.741849|9.354980|9.681201|8.925649|17.531112|0.500000| |1.291886|1.407964|1.387518|1.493942|1.664716|1.704999|1.551357|1.937152|2.927120|2.084230|2.222382|2.528226|2.657297|2.400466|4.209267|3.013454|5.575166|4.174683|4.336542|3.981038|6.826031|6.764416|7.419220|12.469253|0.244771|36.858105| |1.315632|1.425068|1.388852|1.481520|1.652948|1.719860|1.578838|1.969522|2.978061|2.157786|2.309057|2.573312|2.630982|2.385068|4.102425|2.856505|5.249676|3.826565|3.798816|3.281514|5.491911|5.455934|5.113482|8.028476|0.187239|12.460963|36.858105| |1.451750|1.584215|1.533738|1.642102|1.859243|1.957748|1.780596|2.297858|3.493862|2.502292|2.648787|2.953826|3.067041|2.810029|4.818086|3.258588|5.769320|4.373976|4.164860|3.518871|5.594329|6.153574|5.406222|8.143531|0.179663|8.038787|12.462762|36.858105| |1.530647|1.692759|1.653558|1.796144|2.055065|2.139514|1.909182|2.530049|3.929251|2.751490|2.929785|3.415617|3.696400|3.302503|5.703908|4.139482|7.254186|5.665278|5.382005|4.726486|7.130459|9.128103|7.981151|13.433489|0.259348|8.129577|8.113288|13.516132|73.516695| |17.543091|8.838176|5.888685|4.301221|3.968519|4.586628|6.698613|3.641072|4.118319|3.003829|2.533497|2.223958|2.224050|2.552740|4.411352|1.918618|3.127731|2.530824|2.252783|1.510805|2.471633|2.080676|1.396622|1.392007|0.038821|1.270836|1.297779|1.435294|2.674463|0.500000| |17.543016|8.833096|5.858147|4.285345|3.962465|4.595075|6.733680|3.651175|4.379164|3.376734|2.872814|2.449759|2.377808|2.668059|4.458110|2.023734|3.330023|2.608711|2.312398|1.545935|2.532259|2.116762|1.418435|1.426108|0.040170|1.298033|1.329670|1.465295|2.734246|0.302210|0.500000| |17.583767|8.839067|7.232772|4.737374|3.955115|4.158986|5.568942|3.216331|3.828692|2.817845|2.445436|2.172774|2.163337|2.434427|4.199998|1.886528|3.102518|2.478448|2.224958|1.481863|2.441093|2.011907|1.346224|1.336969|0.037561|1.219060|1.235995|1.353621|2.537510|0.301887|0.301908|0.500000| |6.973759|8.930524|17.706634|8.916346|5.647073|4.946244|5.661758|3.550749|4.251111|2.974091|2.585942|2.378033|2.444758|2.798448|4.955340|2.148247|3.487889|2.860696|2.564118|1.670085|2.743760|2.231086|1.467818|1.434512|0.040394|1.292562|1.291464|1.414173|2.698473|0.152377|0.151261|0.221641|0.500000| |4.084769|5.635918|8.911887|17.714854|8.947166|5.646974|4.976080|4.095829|5.030658|3.271143|2.859279|2.766616|3.001495|3.537318|6.574465|2.668199|4.221878|3.642434|3.234580|2.036573|3.312613|2.672383|1.714537|1.642560|0.046295|1.454658|1.430519|1.572813|3.068783|0.099656|0.099213|0.112840|0.215732|0.500000| |3.539056|4.920367|5.634903|8.918916|17.726156|8.895207|5.652481|7.006397|8.424820|4.642906|3.825821|3.803601|4.504367|6.193802|12.481964|3.768954|5.561911|5.230313|4.313167|2.624042|4.105321|3.489043|2.164180|2.058599|0.057731|1.775390|1.743345|1.965362|3.924333|0.090419|0.090241|0.090104|0.124146|0.215139|0.500000| |7.052089|8.920267|5.671279|4.972434|5.647632|8.935683|17.668494|7.042214|7.046170|5.124398|3.824009|3.165515|3.159520|3.844055|6.338552|2.556716|4.054791|3.304645|2.825403|1.873642|2.998749|2.614451|1.726780|1.734636|0.048416|1.553542|1.598336|1.810042|3.409151|0.190938|0.192677|0.141039|0.124401|0.107851|0.124197|0.500000| |3.836847|4.770461|3.994015|4.197181|5.589644|8.883062|7.323654|17.603225|12.512323|7.346735|4.891287|4.114479|4.333962|5.901113|9.442572|3.314229|5.029194|4.297476|3.510821|2.318821|3.607759|3.324339|2.156374|2.168573|0.059903|1.898933|1.961184|2.299073|4.402288|0.105667|0.104986|0.088805|0.090812|0.096375|0.140913|0.226064|0.500000| |3.314616|4.259513|3.982357|4.651007|6.861359|8.866243|5.825109|17.705139|12.592547|5.819356|4.319040|4.100703|4.861765|7.660081|15.024243|3.814639|5.526639|5.262226|4.185674|2.683108|4.098717|3.826553|2.404139|2.335551|0.063958|2.008130|2.021576|2.375836|4.697282|0.090450|0.087202|0.080271|0.090633|0.109628|0.198260|0.150072|0.302676|0.500000| |3.699986|4.382640|3.727569|3.808712|4.667176|6.281574|5.924575|7.505234|12.607370|17.762677|8.984777|5.668836|4.987837|5.711087|7.866388|3.582229|5.656460|4.250845|3.480782|2.297118|3.614125|3.225755|2.102848|2.175027|0.062014|1.901453|1.983006|2.280681|4.356125|0.095289|0.110335|0.087135|0.087164|0.089558|0.118306|0.178697|0.224169|0.149531|0.500000| |2.636514|2.958359|2.738228|2.857510|3.292376|3.720273|3.464461|4.195169|7.763618|9.045448|17.778913|8.735074|5.613280|4.880218|6.620045|4.130069|7.072251|4.473358|3.716897|2.489008|3.952428|3.450577|2.266971|2.425440|0.071842|2.104160|2.211803|2.494049|4.784739|0.067909|0.078700|0.065982|0.067663|0.071883|0.089878|0.098440|0.115365|0.098995|0.214496|0.500000| |2.133518|2.430743|2.379584|2.612017|3.032435|3.157062|2.769086|3.609082|6.815514|5.705747|8.782941|17.751199|9.131996|5.599081|7.616441|7.437358|14.382328|6.636675|5.356425|3.522852|5.464132|4.748284|2.992679|3.216243|0.100239|2.637017|2.680476|3.002027|6.163580|0.055532|0.061245|0.054800|0.059565|0.068484|0.089080|0.075392|0.093159|0.092888|0.124053|0.209614|0.500000| |2.073644|2.462389|2.539031|3.025607|3.712058|3.503373|2.804465|4.101070|6.652004|3.901900|3.850412|4.849518|7.354616|7.529049|17.220891|9.329909|10.881981|26.014307|12.762237|6.142929|8.102653|7.911880|4.057044|3.560827|0.099705|2.781306|2.584403|2.983589|6.668123|0.055191|0.056183|0.053744|0.062939|0.082336|0.125999|0.072793|0.096710|0.126594|0.090347|0.088727|0.119753|0.500000| |1.695443|1.946286|2.032097|2.347331|2.655190|2.479830|2.117643|2.696704|4.273504|2.835433|3.015770|3.823823|4.733126|4.037189|7.524433|7.228070|12.653534|12.937212|25.973895|9.630700|14.301067|8.235208|4.338023|3.680473|0.110117|2.890141|2.550135|2.728194|6.062349|0.044892|0.046435|0.044894|0.052126|0.066036|0.085103|0.055465|0.066897|0.078343|0.068091|0.074164|0.107812|0.198626|0.500000| |1.688729|1.919089|1.918946|2.157376|2.520541|2.531209|2.168239|2.998166|4.722838|3.077397|3.195563|3.946480|4.923930|4.428500|8.257149|6.408512|9.889762|11.163934|10.503504|9.415755|10.846173|26.091177|9.093526|7.017005|0.177366|4.583800|3.976651|4.817714|13.127597|0.045717|0.046456|0.043847|0.048543|0.058256|0.078544|0.058776|0.077285|0.090141|0.073836|0.077736|0.106730|0.192680|0.155780|0.500000| |1.401370|1.553753|1.549754|1.702818|1.923125|1.936455|1.719761|2.218165|3.306103|2.237480|2.307590|2.663631|3.014240|2.829936|5.256822|3.547128|6.107762|5.525925|5.998999|5.971550|9.396297|12.499944|17.545195|8.926967|0.174817|6.854358|4.923247|5.363832|12.861629|0.038341|0.038569|0.036716|0.039869|0.046345|0.058354|0.047160|0.059054|0.066140|0.056062|0.058711|0.074100|0.104219|0.103127|0.212296|0.500000| |1.345201|1.489260|1.498662|1.649158|1.841729|1.829284|1.630190|2.052932|3.108692|2.139456|2.259180|2.659206|2.966120|2.674106|4.880426|3.670753|6.736111|5.598928|6.677751|7.610312|14.251675|12.646511|17.647002|8.864050|0.213270|6.694914|4.497398|4.372448|10.178764|0.036514|0.037143|0.035465|0.038784|0.045295|0.055958|0.044411|0.054191|0.060149|0.053406|0.057984|0.076324|0.100413|0.119740|0.180226|0.301219|0.500000| |1.256662|1.368128|1.350152|1.453684|1.616614|1.651998|1.504319|1.872332|2.783272|1.960328|2.055512|2.310022|2.457885|2.275828|4.060296|2.760656|4.990993|3.929265|4.110293|3.756063|6.472712|6.416369|7.164683|8.813524|0.174373|17.522947|8.812042|6.853681|12.028118|0.034475|0.034927|0.032981|0.034989|0.039392|0.047927|0.041822|0.051032|0.054414|0.050000|0.053895|0.065868|0.074172|0.075689|0.120536|0.215775|0.181925|0.500000| |1.228955|1.334848|1.320863|1.419646|1.568836|1.596402|1.459411|1.790273|2.704164|1.940481|2.083493|2.369163|2.462976|2.209243|3.864458|2.813689|5.330960|3.864989|4.103338|3.765801|6.783838|5.970835|6.200730|8.718159|0.220012|17.586591|8.659148|5.711914|10.362086|0.033498|0.034340|0.032351|0.034340|0.038578|0.046399|0.040488|0.048620|0.051236|0.049339|0.055274|0.069565|0.071163|0.077814|0.109625|0.153208|0.177570|0.301264|0.500000| |1.247238|1.341868|1.305268|1.384062|1.534400|1.598973|1.480256|1.818501|2.706597|1.964333|2.078713|2.270868|2.312427|2.136629|3.698368|2.468858|4.497727|3.331793|3.313993|2.814826|4.775843|4.569966|4.186561|5.706116|0.136656|8.656552|17.578730|8.702818|10.368512|0.034314|0.035007|0.032603|0.033833|0.037137|0.044703|0.041770|0.050649|0.051863|0.050762|0.055713|0.065180|0.063516|0.062302|0.092611|0.117374|0.105673|0.216767|0.194098|0.500000| |1.314155|1.419692|1.382296|1.469911|1.634429|1.702023|1.569355|1.938505|2.962442|2.184203|2.380479|2.657322|2.650535|2.357252|3.989550|2.869087|5.407870|3.733423|3.691577|3.140637|5.308817|5.023214|4.464584|6.851552|0.187941|8.821359|17.549462|8.812159|11.945300|0.035875|0.037077|0.034319|0.035752|0.039409|0.047694|0.044173|0.053650|0.054612|0.055738|0.064138|0.078482|0.069392|0.069947|0.101703|0.114231|0.112824|0.173959|0.217038|0.301472|0.500000| |1.431776|1.559064|1.506874|1.610170|1.821553|1.922125|1.752478|2.258120|3.353066|2.369907|2.448670|2.678233|2.818000|2.672708|4.672691|2.948909|5.102527|4.066114|3.877075|3.239728|5.164410|5.658376|4.941945|6.370080|0.139008|6.649044|8.769629|17.530662|16.574270|0.039568|0.039975|0.037071|0.038615|0.042816|0.053400|0.049607|0.063152|0.065610|0.060651|0.063875|0.074145|0.078982|0.070312|0.123773|0.148437|0.111879|0.184681|0.135437|0.219756|0.174461|0.500000| |1.513026|1.646110|1.579293|1.680091|1.906398|2.034555|1.861616|2.406666|3.691802|2.699856|2.883594|3.162682|3.186763|2.906079|4.863048|3.260937|5.772970|4.229412|3.916782|3.186926|5.055140|5.355595|4.351105|6.074843|0.152131|5.768779|8.681376|17.583801|16.613828|0.041546|0.042684|0.039011|0.040345|0.044385|0.055484|0.053031|0.067749|0.068158|0.068547|0.076133|0.089253|0.080562|0.072055|0.119405|0.117512|0.101023|0.138126|0.127361|0.191927|0.220638|0.301232|0.500000| 1286.899929 -8063.060173 3136.452876 -172.261631 -3811.969000 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