CompChem-Database: details for selected entry

CHEMBL5192418_p7 (2534793)

FormulaC59H75N14O6S
MW1108.39
InChIKeyGKMLWAGLQFDOKQ-DPQIMUEENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds163
Rotat_Bonds28
Unbranched_Chain6
Chiral_Centers4
ONatoms20
HB_Donor7
HB_Acceptor10
OpenEye_HB_Donors7
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP4.59
logP8.1142
PSA264.62
MR327.665
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol85.73207
PM7_Total_Energy_ev-12806.85183
PM7_Electronic_Energy_ev-179840.21472
PM7_Dipole_Debye17.24259
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.524
PM7_LUMO_Energy_ev-3.914
PM7_COSMO_Area_square_ang1025.03
PM7_COSMO_Volue_cubic_ang1354.8
PM7_Electron_Affinity_ev3.914
PM7_Ionization_Energy_ev9.524
PM7_Energy_Gap_ev5.61
PM7_Global_Hardness_ev2.805
PM7_Global_Softness_ev0.35650623885918004
PM7_Chemical_Potential_ev-6.719
PM7_Electronigativity_ev6.719
PM7_Back_Donation_Energy_ev-0.70125
PM7_Electrophilicity_ev8.047230124777183
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-ium-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)N6CC[NH+](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)N1CC[N@H+](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)/p+1/fC59H75N14O6S/h60-61,64-65,67,69H/q+1
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)/p+1/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:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s68;/rC:4.9228,1.5957,0;3.9228,1.5986,0;5.4254,.7312,0;-3.0153,14.2385,0;-2.6001,12.5539,0;-3.9913,13.9979,0;-3.576,12.3133,0;-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;;.2617,13.638,0;-2.3247,13.5153,0;-4.2766,13.0341,0;.868,-.5079,0;-4.3425,-.5134,0;-2.6,-1.5161,0;3.9177,-.1454,0;-1.3537,13.7546,0;-.9795,14.682,0;.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;-6.9112,13.2766,0;-9.6831,11.4332,0;-9.2967,9.9777,0;-7.8907,3.5727,0;2.6095,-5.2086,0;2.9806,-4.2799,0;-8.7449,13.8486,0;1.6143,-5.3494,0;-5.2079,.9854,0;-6.0732,-.5182,0;-6.079,1.4867,0;-6.9443,-.0169,0;1.3712,-3.6315,0;-10.205,13.1423,0;-8.6104,12.8577,0;2.3665,-3.4907,0;-9.7308,14.0245,0;-1.5086,15.5305,0;-12.5027,10.4086,0;-11.9043,11.69,0;-11.2213,9.8103,0;-5.2476,12.7948,0;-8.9552,9.0378,0;-7.5492,2.6329,0;-8.6137,8.0979,0;-8.2721,7.158,0;-7.9306,6.2182,0;-7.5891,5.2783,0;-10.6229,11.0917,0;-11.5628,10.7502,0;-.868,-.5079,0;.0193,14.6099,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-5.2092,-.0146,0;.99,-4.5616,0;-9.5089,12.4179,0;-6.9515,.9881,0;-1.7333,-2.0149,0;3.4178,-1.0114,0;-6.2185,12.5554,0;-7.2475,4.3384,0;-10.2814,10.1518,0;-.6165,-3.9142,0;-6.6331,14.2371,0;-8.9174,10.79,0;-8.6535,10.7434,0;-8.8754,3.7469,0;-11.351,14.686,0;-.5912,13.1073,0;5.1728,2.0288,0;3.6734,2.0319,0;5.9254,.7319,0;-2.8755,14.7186,0;-2.2532,12.1938,0;-4.3366,14.3595,0;-3.7137,11.8327,0;-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;.7251,13.4503,0;-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;-8.7086,14.3473,0;-8.2452,13.8641,0;1.7701,-5.8245,0;1.1739,-5.5863,0;-4.7155,.8984,0;-5.0371,1.4553,0;-6.3937,-.902,0;-5.7505,-.9002,0;-5.7574,1.8696,0;-6.3995,1.8705,0;-7.4372,.0674,0;-7.1138,-.4873,0;.8825,-3.5261,0;1.3892,-3.1318,0;-10.5276,12.7603,0;-10.6184,13.4235,0;-8.4397,12.3878,0;2.8082,-3.2564,0;-9.5916,14.5047,0;-1.0843,15.7951,0;-1.9329,15.266,0;-1.7731,15.9548,0;-12.3319,9.9387,0;-12.6735,10.8786,0;-12.9726,10.2379,0;-12.3743,11.5193,0;-11.4344,11.8608,0;-12.0751,12.16,0;-10.7514,9.9811,0;-11.6912,9.6395,0;-11.0505,9.3404,0;-5.3672,13.2802,0;-5.1279,12.3093,0;-9.4251,8.867,0;-8.4852,9.2086,0;-8.0191,2.4621,0;-7.0793,2.8036,0;-9.0836,7.9272,0;-8.1437,8.2687,0;-8.7421,6.9873,0;-7.8022,7.3288,0;-8.4005,6.0474,0;-7.4607,6.3889,0;-8.059,5.1075,0;-7.1191,5.4491,0;-10.7937,11.5616,0;-1.7326,-2.5149,0;3.6678,-1.4444,0;-6.3576,12.0751,0;-6.7552,4.2513,0;-10.603,9.769,0;-11.4188,15.1814,0;-7.4436,.8996,0;
DuplicatesCHEMBL5192418_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192418_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192418_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192418_p7.sdf