CompChem-Database: details for selected entry

CHEMBL5198565 (2541490)

FormulaC75H101N7O14
MW1324.66
InChIKeyOTXLRJQRHMQRIO-HAWPUVQZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms197
Number_Heavy_Atoms96
Number_Rings9
Number_Bonds205
Rotat_Bonds50
Unbranched_Chain15
Chiral_Centers10
ONatoms21
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP7.34
logP10.4518
PSA258.57
MR371.418
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-499.41742
PM7_Total_Energy_ev-16012.54605
PM7_Electronic_Energy_ev-273568.82052
PM7_Dipole_Debye11.41157
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.268
PM7_LUMO_Energy_ev-0.575
PM7_COSMO_Area_square_ang1126.09
PM7_COSMO_Volue_cubic_ang1741.85
PM7_Electron_Affinity_ev0.575
PM7_Ionization_Energy_ev9.268
PM7_Energy_Gap_ev8.693
PM7_Global_Hardness_ev4.3465
PM7_Global_Softness_ev0.2300701714022777
PM7_Chemical_Potential_ev-4.9215
PM7_Electronigativity_ev4.9215
PM7_Back_Donation_Energy_ev-1.086625
PM7_Electrophilicity_ev2.786283475209939
OPENEYE_Name12-[[(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 3-[2-[2-[2-[2-(~{tert}-butoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)NC8CC8c9ccccc9
Canonical_SMILESO=C(CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChI1/C75H101N7O14/c1-75(2,3)96-74(90)77-35-38-92-40-42-94-44-43-93-41-39-91-37-33-67(83)95-36-22-11-9-7-5-4-6-8-10-21-34-76-68(84)60-48-81(49-61(60)69(85)78-64-45-57(64)52-23-15-12-16-24-52)72(88)55-29-31-56(32-30-55)73(89)82-50-62(70(86)79-65-46-58(65)53-25-17-13-18-26-53)63(51-82)71(87)80-66-47-59(66)54-27-19-14-20-28-54/h12-20,23-32,57-66H,4-11,21-22,33-51H2,1-3H3,(H,76,84)(H,77,90)(H,78,85)(H,79,86)(H,80,87)/f/h76-80H
InChI_3D1S/C75H101N7O14/c1-75(2,3)96-74(90)77-35-38-92-40-42-94-44-43-93-41-39-91-37-33-67(83)95-36-22-11-9-7-5-4-6-8-10-21-34-76-68(84)60-48-81(49-61(60)69(85)78-64-45-57(64)52-23-15-12-16-24-52)72(88)55-29-31-56(32-30-55)73(89)82-50-62(70(86)79-65-46-58(65)53-25-17-13-18-26-53)63(51-82)71(87)80-66-47-59(66)54-27-19-14-20-28-54/h12-20,23-32,57-66H,4-11,21-22,33-51H2,1-3H3,(H,76,84)(H,77,90)(H,78,85)(H,79,86)(H,80,87)/t57-,58-,59-,60-,61-,62-,63-,64+,65+,66+/m1/s1
AuxInfo1/1/N:50,51,52,54,55,56,57,58,59,60,61,3,1,2,8,9,4,5,6,7,62,63,18,19,14,15,16,17,12,13,10,11,53,64,65,67,66,68,69,70,71,72,73,74,35,33,34,39,38,36,37,24,22,23,21,20,42,40,41,46,45,43,44,49,47,48,31,30,29,27,28,26,25,32,75,81,82,80,78,79,77,76,89,88,87,85,86,84,83,90,93,94,95,96,91,92/E:(1,2,3)(13,14)(15,16)(17,18,19,20)(23,24)(25,26,27,28)(29,30)(31,32)(46,47)(50,51)(53,54)(58,59)(62,63)(65,66)(70,71)(79,80)(86,87)/gE:(4,5)/F:m/E:m/rA:197cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;d10;s11;s4;d5;s6;d7;s8;d9;s10d11;s12d13;d14s15;d16s17;d18s19;s20;s21;;;;;;;;;;;;;;s22s33;s23s34;s24s35;s27s36;s28s37s43;s29s38;s30s39s45;s33s40;s34s41;s35s42;;;;s31;;s54;s54;s55;s56;s57;s58;s59;s60;s61;s62;;s53;s63;s65;;;s69;s70;;s73;s50s51s52;s25s36s37;s26s38s39;s27s47;s28s48;s29s49;s30s64;s32s65;d25;d26;d27;d28;d29;d30;d31;d32;s31s67;s32s75;s66s69;s68s70;s71s73;s72s74;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s78;s79;s80;s81;s82;/rC:2.6632,-5.83,0;6.8664,.1706,0;-.8409,14.4217,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.1756,-.7804,0;5.8894,.384,0;-1.6512,15.0078,0;-.9375,13.4264,0;-.3673,4.7913,0;-1.2325,3.2874,0;-1.2386,5.2926,0;-2.1038,3.7887,0;.9372,-6.008,0;1.646,-4.4243,0;6.501,-1.5256,0;5.2147,-.3612,0;-2.5674,14.5943,0;-1.8538,13.0129,0;-.3687,3.7913,0;-2.1113,4.7938,0;.8282,-5.0087,0;5.5171,-1.3198,0;-2.6733,13.5948,0;.4981,3.2926,0;-2.978,5.2925,0;.1814,-1.7406,0;2.7127,-.3666,0;-3.3102,10.3247,0;-.7747,8.9584,0;13.2737,10.2406,0;7.7279,-4.2592,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;-4.9848,12.1773,0;-.3065,.9518,0;1.3133,.9518,0;-3.7898,7.6308,0;-2.17,7.6358,0;-.7691,-4.2938,0;4.846,-2.0611,0;-4.2685,12.875,0;;1.0015,0,0;-3.4862,8.5835,0;-2.4847,8.5866,0;-.5245,-3.3223,0;3.998,-1.5276,0;-4.0209,11.9042,0;5.4689,-5.6367,0;6.2336,-4.447,0;6.6586,-6.4014,0;12.9691,9.2881,0;5.7609,9.4933,0;6.7381,9.7057,0;4.7837,9.2808,0;7.7152,9.9182,0;3.8066,9.0683,0;8.6924,10.1307,0;2.8294,8.8558,0;9.6696,10.3432,0;1.8522,8.6434,0;10.6467,10.5556,0;.8751,8.4309,0;9.0096,-3.0943,0;12.6645,8.3356,0;11.6239,10.7681,0;9.3142,-2.1418,0;12.0554,6.4306,0;9.9233,-.2368,0;11.7508,5.4781,0;10.2279,.7157,0;11.1416,3.5731,0;10.837,2.6207,0;6.4461,-5.4242,0;.5008,1.5426,0;-2.9807,7.0425,0;-.6281,-2.3277,0;3.0202,-1.3182,0;-4.1215,10.9093,0;-.1021,8.2184,0;8.705,-4.0468,0;1.3634,3.7939,0;-3.8433,4.7912,0;1.0946,-2.1481,0;3.383,.3755,0;-2.3982,10.735,0;-.4701,9.9109,0;14.2508,10.453,0;7.0553,-3.5192,0;12.6011,10.9806,0;7.4233,-5.2117,0;12.3599,7.3831,0;9.6187,-1.1893,0;11.4462,4.5256,0;10.5325,1.6682,0;3.1196,-6.0343,0;7.2019,.5413,0;-.3851,14.6274,0;1.9067,-6.9159,0;2.969,-4.5425,0;7.6645,-.885,0;5.7368,.8601,0;-1.6007,15.5052,0;-.5311,13.1351,0;.0657,5.0413,0;-1.231,2.7874,0;-1.2379,5.7926,0;-2.5357,3.5368,0;.533,-6.3023,0;1.5962,-3.9268,0;6.6556,-2.0011,0;4.7263,-.2545,0;-2.9725,14.8874,0;-1.9021,12.5152,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;-5.3905,12.4696,0;-5.2024,11.7271,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-4.2473,7.8325,0;-4.0391,7.1974,0;-1.9182,7.2038,0;-1.7142,7.8413,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;-4.55,13.2882,0;-.4893,-.1031,0;.9488,-.4972,0;-3.9758,8.6852,0;-2.5389,9.0837,0;-.0257,-3.3579,0;4.1864,-1.0645,0;-3.5222,11.9414,0;5.5752,-6.1253,0;5.3627,-5.1481,0;4.9804,-5.7429,0;5.7451,-4.5533,0;6.7222,-4.3408,0;6.1274,-3.9584,0;7.1472,-6.2951,0;6.17,-6.5076,0;6.7648,-6.8899,0;13.4453,9.1358,0;12.4928,9.4404,0;5.6547,9.9818,0;5.8671,9.0047,0;6.8443,9.2172,0;6.6318,10.1943,0;4.6775,9.7694,0;4.89,8.7922,0;7.8215,9.4296,0;7.609,10.4068,0;3.7003,9.5569,0;3.9128,8.5797,0;8.7986,9.6421,0;8.5862,10.6193,0;2.7232,9.3444,0;2.9356,8.3673,0;9.7758,9.8546,0;9.5633,10.8317,0;1.746,9.132,0;1.9585,8.1548,0;10.753,10.067,0;10.5405,11.0442,0;.7688,8.9195,0;.9813,7.9423,0;9.4858,-3.2466,0;8.5333,-2.942,0;13.1407,8.1833,0;12.1883,8.4879,0;11.7301,10.2795,0;11.5177,11.2567,0;8.8379,-1.9895,0;9.7904,-2.2941,0;11.5791,6.5829,0;12.5316,6.2783,0;10.3996,-.3891,0;9.4471,-.0845,0;12.227,5.3258,0;11.2745,5.6304,0;9.7517,.868,0;10.7041,.5634,0;10.6654,3.7254,0;11.6179,3.4209,0;11.3133,2.4684,0;10.3608,2.7729,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-4.5774,10.7041,0;-.2544,7.7422,0;9.0413,-4.4168,0;
DuplicatesCHEMBL5198565
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198565.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198565.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198565.sdf