CompChem-Database: details for selected entry

CHEMBL5199209 (2542159)

FormulaC61H70Cl3F2N9O10
MW1233.64
InChIKeyIXVMOOAGVAOLJI-PNCQPPJANA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms85
Number_Rings7
Number_Bonds161
Rotat_Bonds33
Unbranched_Chain22
Chiral_Centers4
ONatoms19
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors4
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP8.89
logP10.5447
PSA237.48
MR323.316
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-306.80117
PM7_Total_Energy_ev-14793.49505
PM7_Electronic_Energy_ev-236264.15999
PM7_Dipole_Debye0.99477
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.476
PM7_LUMO_Energy_ev-0.904
PM7_COSMO_Area_square_ang898.99
PM7_COSMO_Volue_cubic_ang1479.87
PM7_Electron_Affinity_ev0.904
PM7_Ionization_Energy_ev8.476
PM7_Energy_Gap_ev7.572
PM7_Global_Hardness_ev3.786
PM7_Global_Softness_ev0.26413100898045433
PM7_Chemical_Potential_ev-4.69
PM7_Electronigativity_ev4.69
PM7_Back_Donation_Energy_ev-0.9465
PM7_Electrophilicity_ev2.9049260433174853
OPENEYE_Name(2~{R},3~{S},4~{R},5~{S})-~{N}-[4-[2-[2-[2-[2-[2-[2-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxy-phenyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESC(#CCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(c(c1)OC)NC(=O)C2C(C(C(N2)CC(C)(C)C)(C#N)c3ccc(cc3F)Cl)c4cccc(c4F)Cl)c5cn(c6c5c(nc(n6)N)Cl)Cc7c(c(c(cn7)C)OC)C
Canonical_SMILESCOc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCC#Cc1cn(c2c1c(Cl)nc(n2)N)Cc1ncc(c(c1C)OC)C
InChI1/C61H70Cl3F2N9O10/c1-37-33-70-47(38(2)54(37)79-7)35-75-34-40(50-55(64)73-59(68)74-56(50)75)10-9-18-80-20-22-82-24-26-84-28-29-85-27-25-83-23-21-81-19-17-69-57(76)39-13-16-46(48(30-39)78-6)71-58(77)53-51(42-11-8-12-44(63)52(42)66)61(36-67,49(72-53)32-60(3,4)5)43-15-14-41(62)31-45(43)65/h8,11-16,30-31,33-34,49,51,53,72H,17-29,32,35H2,1-7H3,(H,69,76)(H,71,77)(H2,68,73,74)/f/h69,71H,68H2
InChI_3D1S/C61H70Cl3F2N9O10/c1-37-33-70-47(38(2)54(37)79-7)35-75-34-40(50-55(64)73-59(68)74-56(50)75)10-9-18-80-20-22-82-24-26-84-28-29-85-27-25-83-23-21-81-19-17-69-57(76)39-13-16-46(48(30-39)78-6)71-58(77)53-51(42-11-8-12-44(63)52(42)66)61(36-67,49(72-53)32-60(3,4)5)43-15-14-41(62)31-45(43)65/h8,11-16,30-31,33-34,49,51,53,72H,17-29,32,35H2,1-7H3,(H,69,76)(H,71,77)(H2,68,73,74)/t49-,51-,53+,61-/m0/s1
AuxInfo1/1/N:39,40,41,42,43,44,45,4,2,1,6,9,5,10,7,8,49,46,50,51,53,52,54,55,57,56,58,59,60,11,12,48,13,14,47,3,20,21,17,15,27,18,19,28,25,22,29,23,37,16,35,26,36,24,31,30,33,34,32,61,38,83,84,85,81,82,62,68,70,63,69,67,65,64,66,71,72,73,74,75,76,77,78,79,80/E:(3,4,5)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOFFClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;;d5;s4;d7;;;;;s1d14;s15;s5d11;s6;s7;d13;;s8;s11d22;s20d21;s12d19;d18;s10d12;d9s26;s21;d16;s16;;s17;;s18;s34s35;;s3s19s35s37;s20;s21;;;;;;s2;s29;s37;;s49;;s51;;s53;;s55;;s57;;s59;s41s42s43s48;t3;s13d29;s30d32;d31s32;s14s30s47;s36s37;s32;s22s34;s33s49;d33;d34;s23s44;s24s45;s46s51;s50s53;s52s55;s54s57;s56s59;s58s60;s25;s26;s27;s28;s31;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s35;s36;s37;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s67;s68;s68;s69;s70;/rC:.309,.951,0;.6181,1.9021,0;-9.0226,-7.2182,0;-10.4036,-2.8322,0;-4.6782,-.5841,0;-9.5964,-3.4225,0;-5.732,-7.6967,0;-4.9831,-1.5365,0;-11.322,-3.2408,0;-5.2282,-8.5666,0;-6.3292,-.0503,0;-6.7296,-9.4361,0;.2621,-5.2297,0;.592,-.8146,0;;-.9578,-.311,0;-5.3462,.1601,0;-9.6983,-4.4173,0;-6.732,-7.7009,0;1.246,-5.4358,0;1.6018,-3.7377,0;-5.966,-1.7469,0;-6.644,-1.0048,0;1.9108,-4.6888,0;-7.2333,-8.5662,0;-10.6167,-4.826,0;-5.7245,-9.4406,0;-11.4332,-4.2397,0;.6179,-3.5315,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.0372,1.1111,0;-7.2481,-2.9114,0;-8.2813,-5.4443,0;-7.7816,-4.5781,0;-6.6942,-5.7787,0;-7.609,-6.1866,0;1.5591,-6.3855,0;2.2698,-2.9936,0;-3.0276,-4.9921,0;-3.7957,-6.1796,0;-4.2152,-4.2241,0;-8.2921,-.4719,0;4.2906,-4.3026,0;.9271,2.8531,0;.309,-2.5805,0;-4.9832,-5.4116,0;-5.3972,2.8053,0;-5.0882,3.7564,0;1.5452,4.7552,0;1.8543,5.7063,0;-4.4701,5.6585,0;-4.161,6.6095,0;2.4724,7.6084,0;1.5214,7.9174,0;-3.5429,8.5116,0;-3.2339,9.4627,0;-.3807,8.5355,0;-1.3318,8.8446,0;-4.0054,-5.2019,0;-9.8303,-7.8077,0;-.0569,-4.2765,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-6.8018,-4.7799,0;-3.5591,-1.818,0;-6.2709,-2.6993,0;-5.7063,1.8543,0;-4.059,1.319,0;-7.9205,-2.1712,0;-7.6219,-1.2141,0;3.6236,-5.0476,0;1.2362,3.8042,0;-4.7791,4.7074,0;2.1633,6.6573,0;-3.852,7.5606,0;.5703,8.2265,0;-2.2828,9.1536,0;-8.2333,-8.5661,0;-10.7186,-5.8208,0;-5.2233,-10.306,0;-12.3469,-4.6462,0;-1.8258,1.1969,0;-10.3505,-2.335,0;-4.1892,-.4794,0;-9.1396,-3.2193,0;-5.4832,-7.263,0;-4.6475,-1.9071,0;-11.7256,-2.9456,0;-4.7282,-8.5644,0;-6.6632,.3218,0;-6.9803,-9.8687,0;-.0702,-5.6032,0;1.092,-.8146,0;-8.6151,-5.8165,0;-8.2389,-4.3758,0;-6.5391,-6.254,0;2.034,-6.2289,0;1.0843,-6.5421,0;1.7157,-6.8604,0;1.8978,-2.6595,0;2.6419,-3.3276,0;2.6039,-2.6215,0;-3.1325,-4.5033,0;-2.9228,-5.481,0;-2.5388,-4.8873,0;-3.3068,-6.0748,0;-4.2845,-6.2845,0;-3.6908,-6.6685,0;-4.704,-4.329,0;-3.7263,-4.1193,0;-4.32,-3.7353,0;-7.921,-.1369,0;-8.6632,-.807,0;-8.6272,-.1008,0;3.918,-3.9691,0;4.6631,-4.636,0;4.6241,-3.93,0;.4516,3.0077,0;1.4027,2.6986,0;-.1666,-2.735,0;.7845,-2.426,0;-5.088,-4.9228,0;-4.8783,-5.9005,0;-4.9217,2.6508,0;-5.8727,2.9599,0;-4.6127,3.6019,0;-5.5637,3.9109,0;2.0208,4.6007,0;1.0697,4.9098,0;1.3788,5.8608,0;2.3298,5.5518,0;-3.9946,5.504,0;-4.9456,5.813,0;-4.6365,6.7641,0;-3.6855,6.455,0;2.6269,8.0839,0;2.9479,7.4538,0;1.3668,7.4419,0;1.6759,8.3929,0;-3.0674,8.3571,0;-4.0184,8.6661,0;-3.7094,9.6172,0;-3.0793,9.9382,0;-.2262,9.011,0;-.5353,8.06,0;-1.1773,9.3201,0;-1.4863,8.369,0;-6.4317,-4.4437,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;-5.9347,-3.0694,0;-6.1954,1.7504,0;
DuplicatesCHEMBL5199209
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199209.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199209.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199209.sdf