CompChem-Database: details for selected entry

CHEMBL5187547_s0_p7 (2529472)

FormulaC48H59ClFN8O12
MW994.49
InChIKeyDJJBJKUHJYCNMD-SMQMWYSUNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms129
Number_Heavy_Atoms70
Number_Rings7
Number_Bonds135
Rotat_Bonds29
Unbranched_Chain18
Chiral_Centers1
ONatoms20
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors20
Lipinski_Violations2
XLogP30
XLogP1.29
logP4.5767
PSA222.75
MR269.799
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-275.02572
PM7_Total_Energy_ev-12449.65623
PM7_Electronic_Energy_ev-174556.0005
PM7_Dipole_Debye28.32945
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.102
PM7_LUMO_Energy_ev-3.248
PM7_COSMO_Area_square_ang816.53
PM7_COSMO_Volue_cubic_ang1178.7
PM7_Electron_Affinity_ev3.248
PM7_Ionization_Energy_ev10.102
PM7_Energy_Gap_ev6.854
PM7_Global_Hardness_ev3.427
PM7_Global_Softness_ev0.29180040852057193
PM7_Chemical_Potential_ev-6.675
PM7_Electronigativity_ev6.675
PM7_Back_Donation_Energy_ev-0.85675
PM7_Electrophilicity_ev6.500674788444704
OPENEYE_Name5-[2-[2-[2-[2-[2-[3-[4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazin-4-ium-1-yl]-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3~{R})-2,6-dioxo-3-piperidyl]isoindoline-1,3-dione
SMILESc1cc(cc2c1C(=O)N(C2=O)C3C(=O)NC(=O)CC3)NCCOCCOCCOCCOCCOCCC(=O)N4CC[NH+](CC4)CCCOc5cc6c(cc5OC)ncnc6Nc7ccc(c(c7)Cl)F
Canonical_SMILESCOc1cc2ncnc(c2cc1OCCC[N@@H+]1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCCNc1ccc2c(c1)C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)Nc1ccc(c(c1)Cl)F
InChI1/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)/p+1/fC48H59ClFN8O12/h54-56H/q+1
InChI_3D1S/C48H58ClFN8O12/c1-64-41-30-39-36(45(53-31-52-39)54-33-4-6-38(50)37(49)28-33)29-42(41)70-16-2-11-56-12-14-57(15-13-56)44(60)9-17-65-19-21-67-23-25-69-26-24-68-22-20-66-18-10-51-32-3-5-34-35(27-32)48(63)58(47(34)62)40-7-8-43(59)55-46(40)61/h3-6,27-31,40,51H,2,7-26H2,1H3,(H,52,53,54)(H,55,59,61)/p+1/t40-/m1/s1
AuxInfo1/1/N:33,35,2,3,1,4,27,26,34,37,36,30,31,28,29,39,38,40,41,42,43,44,45,46,47,48,6,8,5,7,9,14,15,11,12,10,19,18,13,32,17,16,23,25,20,24,21,22,70,69,56,49,50,55,51,54,53,52,59,61,60,57,58,62,64,65,66,67,68,63/E:(12,13)(14,15)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s1;s6d11;d7s10;s2d6;s3d8;s5;s7d16;s4;s8d18;s10;s11;s12;;;;s23;s26;;;s28;s29;s24s27;;s25;;s35;;s34;s35;s37;;;s41;s42;;;s45;s46;d9s13;s9d20;s23s24;s21s22s32;s25s28s29;s30s31s36;s15s20;s14s37;d21;d22;d23;d24;d25;s17s33;s16s39;s38s41;s40s42;s43s45;s44s46;s47s48;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s51;s55;s56;s54;/rC:-13.0925,-18.082,0;-13.7381,-17.3109,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;-12.4136,-16.1884,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;-12.104,-17.8969,0;-11.7641,-16.9489,0;1.7358,1.0056,0;-13.3987,-16.3642,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-11.3074,-18.5129,0;-10.7574,-16.9791,0;-7.8178,-20.2688,0;-7.8227,-18.5338,0;-7.9451,1.3349,0;-8.823,-20.2716,0;-9.323,-19.4055,0;-6.3176,.7463,0;-6.6246,2.4537,0;-5.3284,.9242,0;-5.6354,2.6316,0;-8.8279,-18.5366,0;-.8704,2.5031,0;-8.2839,.3941,0;-2.5988,.4962,0;-3.4656,.9949,0;-13.7052,-14.6594,0;-8.6227,-.5467,0;-1.732,-.0025,0;-13.3664,-13.7186,0;-9.3004,-2.4284,0;-12.6887,-11.8369,0;-9.6392,-3.3693,0;-12.3499,-10.8961,0;-10.3169,-5.251,0;-11.6722,-9.0144,0;-10.6557,-6.1918,0;-11.3334,-8.0735,0;2.6012,1.5123,0;3.4748,.0023,0;-7.3126,-19.3999,0;-10.4752,-17.9459,0;-6.9609,1.5119,0;-4.9824,1.8677,0;2.6037,-1.4989,0;-14.044,-15.6003,0;-11.3375,-19.5124,0;-10.1456,-16.1881,0;-7.318,-21.1349,0;-7.3277,-17.6649,0;-8.5904,2.0988,0;-.8675,1.5031,0;-.8653,-.5013,0;-8.9616,-1.4876,0;-13.0276,-12.7778,0;-9.9781,-4.3101,0;-12.0111,-9.9552,0;-10.9946,-7.1327,0;6.0743,-3.498,0;4.3407,-4.5107,0;-13.2613,-18.5527,0;-14.2304,-17.3987,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;-12.2451,-15.7177,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-9.2927,-20.443,0;-8.7353,-20.7639,0;-9.7072,-19.0856,0;-9.7054,-19.7276,0;-6.7502,.4956,0;-6.1454,.2769,0;-6.6268,2.9537,0;-7.1175,2.538,0;-5.3276,.4242,0;-4.836,.8371,0;-5.2042,2.8847,0;-5.8089,3.1005,0;-8.7429,-18.0439,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;-8.7543,.5635,0;-7.8135,.2247,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.2162,1.4283,0;-3.7149,.5615,0;-14.1756,-14.49,0;-13.2348,-14.8289,0;-9.0932,-.3773,0;-8.1523,-.7162,0;-1.9814,-.4359,0;-1.4827,.4308,0;-12.896,-13.888,0;-13.8368,-13.5492,0;-8.83,-2.5979,0;-9.7708,-2.259,0;-13.1591,-11.6675,0;-12.2183,-12.0063,0;-10.1097,-3.1999,0;-9.1688,-3.5387,0;-11.8795,-11.0655,0;-12.8203,-10.7266,0;-9.8465,-5.4204,0;-10.7873,-5.0816,0;-12.1426,-8.8449,0;-11.2018,-9.1838,0;-11.1262,-6.0224,0;-10.1853,-6.3612,0;-10.863,-8.2429,0;-11.8038,-7.9041,0;-6.8126,-19.3985,0;2.1707,-1.7489,0;-14.5362,-15.6888,0;-4.663,2.2524,0;
DuplicatesCHEMBL5187547_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187547_s0_p7.sdf