CompChem-Database: details for selected entry

CHEMBL5188504 (2530491)

FormulaC59H66Cl3F2N9O9
MW1189.58
InChIKeyOCRCQOMXXAXBPU-GHDJWUOUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms82
Number_Rings7
Number_Bonds154
Rotat_Bonds30
Unbranched_Chain19
Chiral_Centers4
ONatoms18
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP8.92
logP10.5281
PSA228.25
MR312.617
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-265.02061
PM7_Total_Energy_ev-14198.79606
PM7_Electronic_Energy_ev-221592.50823
PM7_Dipole_Debye10.17799
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.46
PM7_LUMO_Energy_ev-0.9
PM7_COSMO_Area_square_ang870.08
PM7_COSMO_Volue_cubic_ang1411.86
PM7_Electron_Affinity_ev0.9
PM7_Ionization_Energy_ev8.46
PM7_Energy_Gap_ev7.56
PM7_Global_Hardness_ev3.78
PM7_Global_Softness_ev0.26455026455026454
PM7_Chemical_Potential_ev-4.68
PM7_Electronigativity_ev4.68
PM7_Back_Donation_Energy_ev-0.945
PM7_Electrophilicity_ev2.8971428571428572
OPENEYE_Name(2~{R},3~{S},4~{R},5~{S})-~{N}-[4-[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]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(#CCOCCOCCOCCOCCOCCNC(=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)NCCOCCOCCOCCOCCOCC#Cc1cn(c2c1c(Cl)nc(n2)N)Cc1ncc(c(c1C)OC)C
InChI1/C59H66Cl3F2N9O9/c1-35-31-68-45(36(2)52(35)77-7)33-73-32-38(48-53(62)71-57(66)72-54(48)73)10-9-18-78-20-22-80-24-26-82-27-25-81-23-21-79-19-17-67-55(74)37-13-16-44(46(28-37)76-6)69-56(75)51-49(40-11-8-12-42(61)50(40)64)59(34-65,47(70-51)30-58(3,4)5)41-15-14-39(60)29-43(41)63/h8,11-16,28-29,31-32,47,49,51,70H,17-27,30,33H2,1-7H3,(H,67,74)(H,69,75)(H2,66,71,72)/f/h67,69H,66H2
InChI_3D1S/C59H66Cl3F2N9O9/c1-35-31-68-45(36(2)52(35)77-7)33-73-32-38(48-53(62)71-57(66)72-54(48)73)10-9-18-78-20-22-80-24-26-82-27-25-81-23-21-79-19-17-67-55(74)37-13-16-44(46(28-37)76-6)69-56(75)51-49(40-11-8-12-42(61)50(40)64)59(34-65,47(70-51)30-58(3,4)5)41-15-14-39(60)29-43(41)63/h8,11-16,28-29,31-32,47,49,51,70H,17-27,30,33H2,1-7H3,(H,67,74)(H,69,75)(H2,66,71,72)/t47-,49-,51+,59-/m0/s1
AuxInfo1/1/N:39,40,41,42,43,44,45,4,2,1,6,9,5,10,7,8,49,46,50,51,53,52,54,55,57,56,58,11,12,48,13,14,47,3,20,21,17,15,27,18,19,28,25,22,29,23,37,16,35,26,36,24,31,30,33,34,32,59,38,80,81,82,78,79,60,66,68,61,67,65,63,62,64,69,70,71,72,73,74,75,76,77/E:(3,4,5)/F:m/E:m/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOFFClClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41s42s43s48;t3;s13d29;s30d32;d31s32;s14s30s47;s36s37;s32;s22s34;s33s49;d33;d34;s23s44;s24s45;s46s51;s50s53;s52s55;s54s57;s56s58;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;s65;s66;s66;s67;s68;/rC:.309,.951,0;.6181,1.9021,0;20.895,-3.8999,0;18.2818,-4.6911,0;17.2983,1.4566,0;18.8698,-3.8822,0;23.6626,-4.5293,0;18.2507,1.1517,0;18.6931,-5.6083,0;24.2562,-5.3405,0;16.7645,-.1944,0;22.856,-6.365,0;.2621,-5.2297,0;.592,-.8146,0;;-.9578,-.311,0;16.5541,.7886,0;19.8649,-3.9812,0;22.6687,-4.64,0;1.246,-5.4358,0;1.6018,-3.7377,0;18.4611,.1688,0;17.719,-.5092,0;1.9108,-4.6888,0;22.2624,-5.5538,0;20.2762,-4.8984,0;23.8559,-6.2625,0;19.6924,-5.7166,0;.6179,-3.5315,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;15.6031,1.0976,0;19.6256,-1.1133,0;20.8878,-2.5613,0;21.2923,-1.6468,0;22.5015,-2.7247,0;21.6353,-3.2277,0;1.5591,-6.3855,0;2.2698,-2.9936,0;26.0634,-1.552,0;25.4262,-2.8145,0;24.8008,-.9149,0;17.1861,-2.1573,0;4.2906,-4.3026,0;.9271,2.8531,0;.309,-2.5805,0;24.1637,-2.1774,0;13.9088,.7376,0;12.9578,1.0466,0;1.5452,4.7552,0;2.4963,4.4462,0;11.0557,1.6647,0;10.1047,1.9738,0;4.3984,3.8281,0;5.3494,3.519,0;8.2026,2.5919,0;7.2515,2.9009,0;25.1135,-1.8647,0;20.1546,-4.5721,0;-.0569,-4.2765,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;22.2881,-1.743,0;-4.2081,-2.1939,0;19.4135,-.1361,0;14.8599,.4285,0;15.3952,2.0758,0;18.8854,-1.7857,0;17.9283,-1.4871,0;3.6236,-5.0476,0;1.2362,3.8042,0;12.0068,1.3557,0;3.4473,4.1371,0;9.1536,2.2828,0;6.3005,3.21,0;21.2681,-5.6602,0;21.2713,-4.9974,0;24.4464,-7.0695,0;20.1015,-6.6291,0;-1.8258,1.1969,0;17.7845,-4.6394,0;17.1936,1.9456,0;18.6653,-3.426,0;23.8638,-4.0715,0;18.6213,1.4873,0;18.3991,-6.0127,0;24.7531,-5.2851,0;16.3924,-.5284,0;22.6528,-6.8219,0;-.0702,-5.6032,0;1.092,-.8146,0;20.454,-2.3127,0;21.3932,-1.1571,0;22.7063,-3.1808,0;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;25.907,-1.077,0;26.2197,-2.0269,0;26.5383,-1.3956,0;25.9012,-2.6582,0;24.9513,-2.9709,0;25.5826,-3.2895,0;24.3259,-1.0712,0;25.2757,-.7585,0;24.6444,-.4399,0;16.851,-1.7862,0;17.5212,-2.5284,0;16.815,-2.4924,0;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;24.0073,-1.7025,0;24.32,-2.6523,0;14.0634,1.2131,0;13.7543,.2621,0;13.1123,1.5222,0;12.8033,.5711,0;1.6998,5.2308,0;1.0697,4.9098,0;2.6508,4.9217,0;2.3418,3.9707,0;11.2102,2.1403,0;10.9012,1.1892,0;9.9501,1.4983,0;10.2592,2.4493,0;4.2439,3.3526,0;4.5529,4.3036,0;5.504,3.9946,0;5.1949,3.0435,0;8.3571,3.0674,0;8.048,2.1164,0;7.097,2.4254,0;7.4061,3.3765,0;22.6202,-1.3693,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;19.7836,.2001,0;14.9638,-.0606,0;
DuplicatesCHEMBL5188504
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188504.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188504.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188504.sdf