CompChem-Database: details for selected entry

CHEMBL5194346_p0 (2536955)

FormulaC60H79N13O5S
MW1094.43
InChIKeyNEBQLCJXQCQWAT-CCNKNTOBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms79
Number_Rings9
Number_Bonds166
Rotat_Bonds27
Unbranched_Chain7
Chiral_Centers5
ONatoms18
HB_Donor5
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors10
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP6.76
logP9.9581
PSA234.32
MR328.982
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-84.96824
PM7_Total_Energy_ev-12510.02361
PM7_Electronic_Energy_ev-200568.02949
PM7_Dipole_Debye4.56721
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.164
PM7_LUMO_Energy_ev-0.946
PM7_COSMO_Area_square_ang922.73
PM7_COSMO_Volue_cubic_ang1390.66
PM7_Electron_Affinity_ev0.946
PM7_Ionization_Energy_ev8.164
PM7_Energy_Gap_ev7.218
PM7_Global_Hardness_ev3.609
PM7_Global_Softness_ev0.2770850651149903
PM7_Chemical_Potential_ev-4.555
PM7_Electronigativity_ev4.555
PM7_Back_Donation_Energy_ev-0.90225
PM7_Electrophilicity_ev2.874483929066223
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[8-[4-[4-[[8-anilino-9-[(3~{S})-1-propanoyl-3-piperidyl]purin-2-yl]amino]phenyl]piperazin-1-yl]octanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)Nc2nc3cnc(nc3n2C4CCCN(C4)C(=O)CC)Nc5ccc(cc5)N6CCN(CC6)CCCCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NC(c8ccc(cc8)c9c(ncs9)C)C)O)C(C)(C)C
Canonical_SMILESCCC(=O)N1CCC[C@@H](C1)n1c(Nc2ccccc2)nc2c1nc(nc2)Nc1ccc(cc1)N1CCN(CC1)CCCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)O
InChI1/C60H79N13O5S/c1-7-52(76)71-30-16-19-47(37-71)73-55-49(66-59(73)65-44-17-12-11-13-18-44)36-61-58(68-55)64-45-25-27-46(28-26-45)70-33-31-69(32-34-70)29-15-10-8-9-14-20-51(75)67-54(60(4,5)6)57(78)72-38-48(74)35-50(72)56(77)63-40(2)42-21-23-43(24-22-42)53-41(3)62-39-79-53/h11-13,17-18,21-28,36,39-40,47-48,50,54,74H,7-10,14-16,19-20,29-35,37-38H2,1-6H3,(H,63,77)(H,65,66)(H,67,75)(H,61,64,68)/f/h63-65,67H
InChI_3D1S/C60H79N13O5S/c1-7-52(76)71-30-16-19-47(37-71)73-55-49(66-59(73)65-44-17-12-11-13-18-44)36-61-58(68-55)64-45-25-27-46(28-26-45)70-33-31-69(32-34-70)29-15-10-8-9-14-20-51(75)67-54(60(4,5)6)57(78)72-38-48(74)35-50(72)56(77)63-40(2)42-21-23-43(24-22-42)53-41(3)62-39-79-53/h11-13,17-18,21-28,36,39-40,47-48,50,54,74H,7-10,14-16,19-20,29-35,37-38H2,1-6H3,(H,63,77)(H,65,66)(H,67,75)(H,61,64,68)/t40-,47-,48+,50-,54+/m0/s1
AuxInfo1/1/N:45,46,44,47,48,49,50,54,53,55,1,2,3,52,56,31,10,11,32,51,6,7,4,5,12,13,8,9,57,34,37,38,35,36,33,14,39,40,15,58,23,17,16,21,20,19,42,43,18,41,30,28,22,59,24,27,29,25,26,60,61,62,72,70,71,63,73,64,69,66,67,68,65,78,77,75,74,76,79/E:(4,5,6)(12,13)(17,18)(21,22)(23,24)(25,26)(27,28)(31,32)(33,34)/F:m/E:m/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;;;s4d5;s6d7;d14;s8d9;s12d13;d10s11;s16;d22;s18;;;;;;;;s31;;s31;;;s35;s36;;;s27s33;s32s39;s33s40;s23;;;;;;s28s45;s30;s51;s52;s53;s54;s55;s56;s17s46;s29;s47s48s49s59;s14d25;d15s23;s18d26;d24s25;s24s26s42;s19s35s36;s28s34s39;s29s40s41;s37s38s57;s20s25;s21s26;s27s58;s30s59;d27;d28;d29;d30;s43;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s59;s70;s71;s72;s73;s78;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-17.1528,11.979,0;-16.1319,13.3819,0;-16.34,11.3876,0;-15.3191,12.7905,0;-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;;-18.8047,14.8722,0;-17.0446,12.9732,0;-15.419,11.7903,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;-17.8532,13.5616,0;-18.8036,13.2504,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-14.1863,9.0383,0;-.9744,-4.0934,0;-15.1186,5.8427,0;-13.8853,4.9784,0;2.3778,-4.4953,0;2.7489,-3.5666,0;-15.9572,8.2944,0;1.3825,-4.6361,0;-6.0732,-.5182,0;-5.2079,.9854,0;-6.9443,-.0169,0;-6.079,1.4867,0;1.1395,-2.9182,0;-16.6188,6.8135,0;-15.216,7.6232,0;2.1348,-2.7774,0;-16.8246,7.7937,0;-19.1117,12.299,0;-1.7219,-5.9485,0;-13.1954,10.1723,0;-16.615,3.2425,0;-16.9829,4.608,0;-15.2494,3.6104,0;-1.3482,-5.0209,0;-13.0186,4.4796,0;-12.1519,3.9808,0;-11.2852,3.482,0;-10.4184,2.9832,0;-9.5517,2.4844,0;-8.685,1.9856,0;-7.8183,1.4869,0;-14.004,10.7607,0;-15.6174,4.9759,0;-16.1162,4.1092,0;-.868,-.5079,0;-19.3919,14.0607,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;.7583,-3.8482,0;-15.6198,6.708,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-14.5924,9.9521,0;-14.7507,4.4771,0;-13.1919,8.933,0;-1.5908,-3.306,0;-14.1186,5.8441,0;-13.8867,5.9784,0;-18.4899,7.2558,0;-17.8494,14.5618,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-17.61,11.7767,0;-16.08,13.8792,0;-16.3941,10.8905,0;-14.8628,12.9949,0;-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;-18.9597,15.3476,0;2.8672,-4.5978,0;2.3613,-4.995,0;3.0835,-3.1951,0;3.1734,-3.8308,0;-16.2507,8.6992,0;-15.585,8.6282,0;1.5384,-5.1112,0;.9422,-4.873,0;-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;.6507,-2.8128,0;1.1575,-2.4185,0;-16.6194,6.3135,0;-17.1162,6.7622,0;-14.7826,7.3738,0;2.5765,-2.5431,0;-17.0275,8.2507,0;-19.5873,12.453,0;-18.636,12.145,0;-19.2657,11.8233,0;-2.1857,-5.7616,0;-1.2582,-6.1353,0;-1.9088,-6.4122,0;-13.4896,9.768,0;-12.9012,10.5766,0;-12.7911,9.8781,0;-16.1816,2.9931,0;-17.0483,3.4919,0;-16.8644,2.8091,0;-17.2323,4.1746,0;-16.7335,5.0414,0;-17.4163,4.8574,0;-15.0001,4.0438,0;-15.4988,3.1771,0;-14.8161,3.361,0;-1.812,-4.834,0;-.8844,-5.2078,0;-12.7692,4.9129,0;-13.268,4.0462,0;-11.9025,4.4142,0;-12.4013,3.5474,0;-11.0358,3.9154,0;-11.5346,3.0486,0;-10.169,3.4166,0;-10.6678,2.5499,0;-9.3023,2.9178,0;-9.8011,2.0511,0;-8.4356,2.419,0;-8.9344,1.5523,0;-7.5689,1.9202,0;-8.0676,1.0535,0;-13.7098,11.165,0;-16.0508,5.2253,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;-15.0896,10.0047,0;-14.75,3.9771,0;-18.8609,7.591,0;
DuplicatesCHEMBL5194346_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194346_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194346_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194346_p0.sdf