CompChem-Database: details for selected entry

CHEMBL5187191_p0 (2529087)

FormulaC62H82N12O9S
MW1171.47
InChIKeyALUNGNVSILUROK-MULFVPNQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms84
Number_Rings7
Number_Bonds172
Rotat_Bonds38
Unbranched_Chain8
Chiral_Centers3
ONatoms21
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors12
Lipinski_HB_Donors6
Lipinski_HB_Acceptors21
Lipinski_Violations4
XLogP30
XLogP5.09
logP8.4775
PSA274.98
MR333.334
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-247.90368
PM7_Total_Energy_ev-13790.05067
PM7_Electronic_Energy_ev-234693.95338
PM7_Dipole_Debye4.50105
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.654
PM7_LUMO_Energy_ev-0.651
PM7_COSMO_Area_square_ang928.88
PM7_COSMO_Volue_cubic_ang1506.7
PM7_Electron_Affinity_ev0.651
PM7_Ionization_Energy_ev7.654
PM7_Energy_Gap_ev7.003
PM7_Global_Hardness_ev3.5015
PM7_Global_Softness_ev0.285591889190347
PM7_Chemical_Potential_ev-4.1525
PM7_Electronigativity_ev4.1525
PM7_Back_Donation_Energy_ev-0.875375
PM7_Electrophilicity_ev2.462267064115379
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[7-[~{N}-[2-(dimethylamino)ethyl]-5-methoxy-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]heptanoylamino]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(CCCCCCC(=O)NCCOCCOCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCN(C)C)NC(=O)C=C
Canonical_SMILESC=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)CCCCCCC(=O)NCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)OC
InChI1/C62H82N12O9S/c1-10-54(76)67-48-34-49(69-61-64-25-24-47(68-61)46-38-72(8)50-18-15-14-17-45(46)50)53(81-9)35-51(48)73(29-28-71(6)7)27-16-12-11-13-19-55(77)63-26-30-82-31-32-83-39-56(78)70-58(62(3,4)5)60(80)74-37-44(75)33-52(74)59(79)65-36-42-20-22-43(23-21-42)57-41(2)66-40-84-57/h10,14-15,17-18,20-25,34-35,38,40,44,52,58,75H,1,11-13,16,19,26-33,36-37,39H2,2-9H3,(H,63,77)(H,65,79)(H,67,76)(H,70,78)(H,64,68,69)/f/h63,65,67,69-70H
InChI_3D1S/C62H82N12O9S/c1-10-54(76)67-48-34-49(69-61-64-25-24-47(68-61)46-38-72(8)50-18-15-14-17-45(46)50)53(81-9)35-51(48)73(29-28-71(6)7)27-16-12-11-13-19-55(77)63-26-30-82-31-32-83-39-56(78)70-58(62(3,4)5)60(80)74-37-44(75)33-52(74)59(79)65-36-42-20-22-43(23-21-42)57-41(2)66-40-84-57/h10,14-15,17-18,20-25,34-35,38,40,44,52,58,75H,1,11-13,16,19,26-33,36-37,39H2,2-9H3,(H,63,77)(H,65,79)(H,67,76)(H,70,78)(H,64,68,69)/t44-,52+,58-/m1/s1
AuxInfo1/1/N:28,39,40,41,42,44,45,43,46,29,51,52,50,1,2,53,3,8,48,6,7,4,5,9,12,57,54,56,55,58,60,59,35,10,11,47,36,13,49,14,26,18,16,38,15,17,24,20,21,19,22,37,23,30,33,34,25,61,31,32,27,62,71,63,70,64,69,65,68,72,74,66,73,67,80,75,78,79,76,77,81,83,82,84/E:(3,4,5)(6,7)(20,21)(22,23)/F:m/E:m/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d9;;;d3;s4d5;d13s15;s6d7;d8s15;d10;s10;d11s20;s11d21;s9s17;s16;d25;;;d28;s29;;;;;;;s31s35;s35s36;s26;;;;;;;;s18;s33;s34;s48;s50;s51;s52;s53;;s55;;s57;;s59;s32;s40s41s42s61;s12d27;d14s26;d24s27;s13s19s43;s32s36s37;s21s27;s20s30;s31s47;s33s57;s34s61;s22s54s55;s44s45s56;d30;d31;d32;d33;d34;s38;s23s46;s49s59;s58s60;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;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;s61;s68;s69;s70;s71;s72;s80;/rC:;0,1.0058,0;.868,-.4978,0;7.0427,-24.9137,0;8.3364,-23.7575,0;6.3729,-24.1642,0;7.6665,-23.008,0;.868,1.5138,0;2.3316,-2.0048,0;4.9098,-4.327,0;6.8717,-4.7411,0;2.6421,-2.9607,0;3.2858,.5023,0;9.3413,-26.9339,0;1.736,-.0012,0;8.0211,-24.7065,0;2.6938,-.3125,0;6.6814,-23.2076,0;1.736,1.0058,0;5.2215,-5.2772,0;5.5825,-3.5801,0;6.199,-5.4881,0;6.5668,-3.7833,0;3.0028,-1.2636,0;8.6875,-25.4521,0;9.6821,-25.3482,0;4.292,-2.4247,0;1.9268,-6.3473,0;2.9049,-6.5553,0;3.5741,-5.8123,0;5.6611,-20.7664,0;2.0202,-19.4121,0;3.2269,-11.5625,0;1.6409,-17.0481,0;5.3073,-18.8785,0;3.9992,-17.9195,0;4.495,-19.4616,0;5.0007,-17.9251,0;10.1838,-24.4832,0;-.0624,-20.226,0;-.1343,-18.8136,0;1.3499,-20.1542,0;3.0028,2.268,0;9.7475,-8.0195,0;10.1103,-6.3258,0;8.2142,-3.2483,0;6.015,-22.4619,0;2.4848,-10.8922,0;2.3112,-16.306,0;3.1551,-10.1501,0;3.8254,-9.408,0;4.4957,-8.6659,0;5.166,-7.9238,0;5.8362,-7.1817,0;7.4844,-6.649,0;8.4622,-6.8585,0;4.9205,-11.9253,0;5.6626,-12.5955,0;3.6518,-14.8218,0;4.3221,-14.0797,0;1.2781,-18.7418,0;.6078,-19.4839,0;3.6239,-3.1754,0;10.0864,-26.2644,0;3.9815,-1.4688,0;2.6938,1.3169,0;3.6854,-18.8739,0;5.2708,-2.6299,0;4.5522,-6.0203,0;5.3486,-21.7163,0;4.1784,-11.255,0;1.9484,-17.9997,0;6.5065,-6.4396,0;9.44,-7.0679,0;3.2652,-4.8612,0;6.6401,-20.5621,0;1.8108,-20.3899,0;3.0175,-12.5403,0;.6631,-16.8387,0;4.826,-16.1838,0;7.2361,-3.0403,0;2.9815,-15.5639,0;4.9923,-13.3376,0;8.4729,-26.4291,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.8872,-25.3889,0;8.826,-23.6561,0;5.8837,-24.2678,0;7.8242,-22.5335,0;.868,2.0138,0;1.8426,-1.9002,0;4.4206,-4.2237,0;7.3605,-4.8466,0;2.3064,-3.3313,0;3.7858,.5023,0;9.3926,-27.4312,0;1.5922,-6.7188,0;1.7723,-5.8718,0;3.0594,-7.0309,0;5.7649,-18.6769,0;5.5552,-19.3127,0;3.5105,-17.8136,0;4.0539,-17.4225,0;4.1598,-19.8326,0;5.4902,-17.823,0;10.6163,-24.7341,0;9.7513,-24.2324,0;10.4347,-24.0507,0;.3086,-20.5611,0;-.4335,-19.8908,0;-.3976,-20.597,0;-.4694,-19.1846,0;.2009,-18.4425,0;-.5053,-18.4784,0;1.6851,-19.7831,0;1.0148,-20.5252,0;1.721,-20.4893,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;9.2718,-8.1732,0;10.2233,-7.8657,0;9.9013,-8.4952,0;10.4813,-6.661,0;9.7392,-5.9907,0;10.4454,-5.9548,0;8.1102,-3.7373,0;8.3182,-2.7592,0;8.7032,-3.3523,0;5.6422,-22.7951,0;6.3878,-22.1288,0;2.1138,-10.5571,0;2.1497,-11.2633,0;1.9401,-15.9709,0;2.6822,-16.6412,0;3.5261,-10.4853,0;2.784,-9.815,0;4.1964,-9.7432,0;3.4543,-9.0729,0;4.8667,-9.0011,0;4.1246,-8.3308,0;5.537,-8.259,0;4.7949,-7.5887,0;6.2073,-7.5169,0;5.4652,-6.8466,0;7.5891,-6.1601,0;7.3796,-7.138,0;8.3575,-7.3474,0;8.5669,-6.3696,0;4.5854,-12.2963,0;5.2557,-11.5542,0;6.0337,-12.9307,0;5.9978,-12.2245,0;4.0228,-15.157,0;3.2807,-14.4867,0;3.951,-13.7446,0;4.6931,-14.4149,0;.9071,-18.4066,0;5.6043,-2.2574,0;4.7067,-6.4958,0;4.8592,-21.8185,0;4.2832,-10.7661,0;2.4373,-18.1044,0;5.2319,-15.8918,0;
DuplicatesCHEMBL5187191_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187191_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187191_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187191_p0.sdf