CompChem-Database: details for selected entry

CHEMBL5192418_p0 (2534792)

FormulaC59H74N14O6S
MW1107.38
InChIKeyGKMLWAGLQFDOKQ-LYZBVYINNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds162
Rotat_Bonds28
Unbranched_Chain6
Chiral_Centers4
ONatoms20
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors11
Lipinski_HB_Donors6
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP4.59
logP7.9
PSA263.42
MR326.702
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-61.97196
PM7_Total_Energy_ev-12799.67675
PM7_Electronic_Energy_ev-194155.18103
PM7_Dipole_Debye4.32185
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.336
PM7_LUMO_Energy_ev-0.961
PM7_COSMO_Area_square_ang963.49
PM7_COSMO_Volue_cubic_ang1363.2
PM7_Electron_Affinity_ev0.961
PM7_Ionization_Energy_ev7.336
PM7_Energy_Gap_ev6.375
PM7_Global_Hardness_ev3.1875
PM7_Global_Softness_ev0.3137254901960784
PM7_Chemical_Potential_ev-4.1485
PM7_Electronigativity_ev4.1485
PM7_Back_Donation_Energy_ev-0.796875
PM7_Electrophilicity_ev2.6996160392156865
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[6-[[2-[4-[4-[[8-anilino-9-[(3~{S})-1-prop-2-enoyl-3-piperidyl]purin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]hexanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)Nc2nc3cnc(nc3n2C4CCCN(C4)C(=O)C=C)Nc5ccc(cc5)N6CCN(CC6)CC(=O)NCCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILESC=CC(=O)N1CCC[C@@H](C1)n1c(Nc2ccccc2)nc2c1nc(nc2)Nc1ccc(cc1)N1CCN(CC1)CC(=O)NCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C59H74N14O6S/c1-6-51(77)71-27-13-16-45(35-71)73-54-47(66-58(73)65-42-14-9-7-10-15-42)34-62-57(68-54)64-43-22-24-44(25-23-43)70-30-28-69(29-31-70)37-50(76)60-26-12-8-11-17-49(75)67-53(59(3,4)5)56(79)72-36-46(74)32-48(72)55(78)61-33-40-18-20-41(21-19-40)52-39(2)63-38-80-52/h6-7,9-10,14-15,18-25,34,38,45-46,48,53,74H,1,8,11-13,16-17,26-33,35-37H2,2-5H3,(H,60,76)(H,61,78)(H,65,66)(H,67,75)(H,62,64,68)/f/h60-61,64-65,67H
InChI_3D1S/C59H74N14O6S/c1-6-51(77)71-27-13-16-45(35-71)73-54-47(66-58(73)65-42-14-9-7-10-15-42)34-62-57(68-54)64-43-22-24-44(25-23-43)70-30-28-69(29-31-70)37-50(76)60-26-12-8-11-17-49(75)67-53(59(3,4)5)56(79)72-36-46(74)32-48(72)55(78)61-33-40-18-20-41(21-19-40)52-39(2)63-38-80-52/h6-7,9-10,14-15,18-25,34,38,45-46,48,53,74H,1,8,11-13,16-17,26-33,35-37H2,2-5H3,(H,60,76)(H,61,78)(H,65,66)(H,67,75)(H,62,64,68)/t45-,46+,48-,53+/m0/s1
AuxInfo1/1/N:27,47,48,49,50,28,1,55,2,3,54,56,34,10,11,35,52,6,7,4,5,12,13,8,9,57,37,40,41,38,39,36,51,14,42,43,53,15,23,17,16,21,20,19,45,46,18,44,32,33,29,22,58,24,30,31,25,26,59,72,71,60,61,69,70,62,73,63,68,65,66,67,64,79,77,78,74,75,76,80/E:(3,4,5)(9,10)(14,15)(18,19)(20,21)(22,23)(24,25)(28,29)(30,31)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;;;s4d5;s6d7;d14;s8d9;s12d13;d10s11;s16;d22;s18;;;;d27;s28;;;;;;s34;;s34;;;s38;s39;;;s30s36;s35s42;s36s43;s23;;;;s17;s32;s33;s52;s54;s55;s56;s31;s48s49s50s58;s14d25;d15s23;s18d26;d24s25;s24s26s45;s19s38s39;s29s37s42;s31s43s44;s40s41s53;s20s25;s21s26;s30s51;s33s57;s32s58;d29;d30;d31;d32;d33;s46;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s69;s70;s71;s72;s73;s79;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-16.8982,-6.3853,0;-16.7155,-4.6599,0;-15.8985,-6.4911,0;-15.7159,-4.7657,0;-3.4786,-.0096,0;-4.344,-1.5134,0;3.4203,.728,0;4.9229,-.1394,0;-2.6074,-.511,0;-3.4728,-2.0148,0;;-19.8806,-5.6999,0;-17.3016,-5.4702,0;-15.3024,-5.6818,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;-18.296,-5.365,0;-18.7928,-4.497,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.364,-5.7692,0;-.3739,-5.6292,0;-.0001,-4.7016,0;-12.9074,-6.8062,0;-9.6738,-6.0157,0;-9.5419,-4.5156,0;-8.685,1.9856,0;2.6095,-5.2086,0;2.9806,-4.2799,0;-11.3777,-7.9678,0;1.6143,-5.3494,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;1.3712,-3.6315,0;-9.7644,-7.8004,0;-11.1671,-6.9903,0;2.3665,-3.4907,0;-10.5104,-8.4687,0;-18.3838,-3.5845,0;-6.6738,-6.0115,0;-7.6724,-7.0129,0;-7.6752,-5.0129,0;-14.3079,-5.7871,0;-9.5433,-3.5156,0;-7.8183,1.4869,0;-9.5447,-2.5156,0;-9.5461,-1.5156,0;-9.5475,-.5156,0;-9.5489,.4844,0;-8.6738,-6.0143,0;-7.6738,-6.0129,0;-.868,-.5079,0;-19.7725,-4.7041,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;.99,-4.5616,0;-10.1726,-6.8825,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-13.3135,-5.8923,0;-9.5503,1.4844,0;-8.6752,-5.0143,0;-.6165,-3.9142,0;-13.4958,-7.6147,0;-10.175,-5.1504,0;-10.4072,-5.0168,0;-8.6864,2.9856,0;-9.212,-9.6419,0;-18.9636,-6.1098,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-17.1929,-6.7891,0;-16.9192,-4.2033,0;-15.6969,-6.9486,0;-15.4229,-4.3605,0;-3.48,.4904,0;-4.777,-1.7634,0;2.9203,.7295,0;5.1742,-.5717,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;0,.5,0;-20.3142,-5.9489,0;-1.5509,-6.233,0;-1.6722,-5.3755,0;-.0657,-6.0229,0;3.0989,-5.3111,0;2.593,-5.7083,0;3.3152,-3.9084,0;3.4051,-4.5441,0;-11.5815,-8.4244,0;-11.8529,-7.8124,0;1.7701,-5.8245,0;1.1739,-5.5863,0;-5.7505,-.9002,0;-6.3937,-.902,0;-5.0371,1.4553,0;-4.7155,.8984,0;-7.1138,-.4873,0;-7.4372,.0674,0;-6.3995,1.8705,0;-5.7574,1.8696,0;.8825,-3.5261,0;1.3892,-3.1318,0;-9.3311,-7.5509,0;-9.4713,-8.2055,0;-11.1678,-6.4903,0;2.8082,-3.2564,0;-10.8047,-8.8729,0;-18.8401,-3.38,0;-17.9275,-3.789,0;-18.1793,-3.1282,0;-6.6745,-5.5115,0;-6.6731,-6.5115,0;-6.1738,-6.0108,0;-7.1724,-7.0122,0;-8.1724,-7.0136,0;-7.6717,-7.5129,0;-8.1752,-5.0136,0;-7.1752,-5.0122,0;-7.6759,-4.5129,0;-14.3605,-6.2843,0;-14.2553,-5.2898,0;-9.0433,-3.5149,0;-10.0433,-3.5163,0;-8.0676,1.0535,0;-7.5689,1.9202,0;-9.0447,-2.5149,0;-10.0447,-2.5163,0;-9.0461,-1.5149,0;-10.0461,-1.5163,0;-9.0475,-.5149,0;-10.0475,-.5163,0;-9.0489,.4851,0;-10.0489,.4837,0;-8.6731,-6.5143,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;-13.0193,-5.488,0;-9.9837,1.7338,0;-8.2425,-4.7637,0;-9.3168,-10.1308,0;
DuplicatesCHEMBL5192418_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192418_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192418_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192418_p0.sdf