CompChem-Database: details for selected entry

CHEMBL5186692_p7 (2528563)

FormulaC50H75N7O9
MW918.18
InChIKeyXQIICNNBJRPHDF-KAWMTLGUNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms66
Number_Rings4
Number_Bonds145
Rotat_Bonds31
Unbranched_Chain3
Chiral_Centers9
ONatoms16
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors3
OpenEye_HB_Acceptors10
Lipinski_HB_Donors3
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.73
logP5.3215
PSA197.94
MR259.524
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-325.7863
PM7_Total_Energy_ev-11114.1603
PM7_Electronic_Energy_ev-163935.0178
PM7_Dipole_Debye15.49859
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.728
PM7_LUMO_Energy_ev-0.618
PM7_COSMO_Area_square_ang791.3
PM7_COSMO_Volue_cubic_ang1206.59
PM7_Electron_Affinity_ev0.618
PM7_Ionization_Energy_ev8.728
PM7_Energy_Gap_ev8.11
PM7_Global_Hardness_ev4.055
PM7_Global_Softness_ev0.2466091245376079
PM7_Chemical_Potential_ev-4.673
PM7_Electronigativity_ev4.673
PM7_Back_Donation_Energy_ev-1.01375
PM7_Electrophilicity_ev2.6925929716399506
OPENEYE_Name4-[(~{S})-[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxo-3-[[(1~{S})-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-methyl-ammonio]butanoate
SMILESc1ccc(cc1)c2nnc(o2)C(Cc3ccccc3)NC(=O)C(C)C(C4CCCN4C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)CCCC(=O)[O-])C)OC)OC
Canonical_SMILESCO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([N@H+](CCCC(=O)O)C)C(C)C)C)[C@H](CC)C)CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](c1nnc(o1)c1ccccc1)Cc1ccccc1)C)OC
InChI1/C50H75N7O9/c1-12-33(6)44(56(9)50(63)42(31(2)3)52-47(62)43(32(4)5)55(8)27-20-26-41(59)60)39(64-10)30-40(58)57-28-19-25-38(57)45(65-11)34(7)46(61)51-37(29-35-21-15-13-16-22-35)49-54-53-48(66-49)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-39,42-45H,12,19-20,25-30H2,1-11H3,(H,51,61)(H,52,62)(H,59,60)/f/h51-52,55H
InChI_3D1S/C50H75N7O9/c1-12-33(6)44(56(9)50(63)42(31(2)3)52-47(62)43(32(4)5)55(8)27-20-26-41(59)60)39(64-10)30-40(58)57-28-19-25-38(57)45(65-11)34(7)46(61)51-37(29-35-21-15-13-16-22-35)49-54-53-48(66-49)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-39,42-45H,12,19-20,25-30H2,1-11H3,(H,51,61)(H,52,62)(H,59,60)/p+1/t33-,34+,37-,38-,39+,42-,43-,44-,45+/m0/s1
AuxInfo1/1/N:24,28,29,26,27,30,25,32,31,34,33,38,2,1,5,6,3,4,20,39,9,10,7,8,21,37,40,22,35,36,47,46,48,42,12,11,41,23,50,15,19,44,43,49,45,16,17,13,14,18,54,55,51,52,57,56,53,58,62,64,59,60,61,66,65,63/E:(2,3)(4,5)(15,16)(17,18)(21,22)(23,24)(59,60)/F:m/E:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;;;;;s20;s20;s21;;;;;;;;;;;;s12;s15;s19;s24;s37;s39;s14s35;s16s25;s17;s18;s23s42;s26s27s43;s28s29s44;s30s38;s48;s36s49;d13;d14s51;s15s22s23;s16s41;s17s44;s18s31s49;s32s40s43;d15;d16;d17;d18;d19;s13s14;s19;s33s45;s34s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s54;s55;s57;/rC:2.8644,.9263,0;-2.3616,4.1941,0;2.6579,-.0522,0;2.1241,1.5986,0;-1.69,3.4531,0;-3.3403,3.9886,0;1.7015,-.3615,0;1.1676,1.2893,0;-2.0002,2.497,0;-3.6505,3.0325,0;.9515,.3077,0;-2.9821,2.2818,0;;-1.6198,0,0;-5.1805,-4.4988,0;-3.8577,-.8509,0;-10.0488,-8.5514,0;-7.8087,-7.7063,0;-15.1118,-7.9463,0;-7.7525,-2.3835,0;-7.0078,-1.7139,0;-7.3439,-3.2962,0;-6.1395,-2.2131,0;-4.5241,-8.9225,0;-3.2151,-2.1107,0;-9.7206,-10.7633,0;-8.4591,-10.124,0;-9.3984,-6.1338,0;-10.6599,-6.7731,0;-6.7359,-9.2507,0;-7.2699,-6.0602,0;-11.6214,-10.1411,0;-2.5726,-3.3705,0;-3.9019,-7.0217,0;-3.5222,.6173,0;-5.4916,-5.4492,0;-14.1614,-8.2574,0;-5.4745,-8.6114,0;-13.211,-8.5685,0;-12.2607,-8.8796,0;-2.571,.3086,0;-4.1663,-1.8021,0;-10.3599,-9.5018,0;-8.7591,-7.3953,0;-4.4749,-2.7532,0;-9.4095,-9.8129,0;-9.7095,-7.0842,0;-6.4248,-8.3003,0;-6.1137,-7.3499,0;-5.8027,-6.3995,0;-.3118,-.9518,0;-1.3133,-.9518,0;-6.3486,-3.1957,0;-2.8796,-.6426,0;-9.0702,-8.3456,0;-7.0641,-7.0388,0;-11.3103,-9.1907,0;-4.2019,-4.293,0;-4.5271,-.108,0;-10.7163,-7.8068,0;-7.603,-8.6849,0;-15.3176,-6.9677,0;-.8125,.5908,0;-15.8564,-8.6138,0;-3.5237,-3.0619,0;-4.8523,-6.7106,0;3.3401,1.0801,0;-2.2073,4.6697,0;3.0295,-.3868,0;2.2294,2.0874,0;-1.2011,3.558,0;-3.6745,4.3605,0;1.5983,-.8508,0;.7975,1.6255,0;-1.6644,2.1266,0;-4.1399,2.9298,0;-8.0464,-1.9791,0;-8.1852,-2.634,0;-6.7143,-1.3091,0;-7.3794,-1.3794,0;-7.8195,-3.4507,0;-7.241,-3.7855,0;-5.9366,-1.7562,0;-4.6796,-9.3977,0;-4.3685,-8.4473,0;-4.0489,-9.078,0;-3.0608,-1.6351,0;-3.3694,-2.5863,0;-2.7395,-2.265,0;-9.2454,-10.9188,0;-10.1958,-10.6077,0;-9.8761,-11.2385,0;-8.6147,-10.5992,0;-8.3036,-9.6488,0;-7.9839,-10.2795,0;-9.8736,-5.9782,0;-8.9232,-6.2893,0;-9.2429,-5.6586,0;-10.5043,-6.2979,0;-10.8154,-7.2483,0;-11.1351,-6.6175,0;-6.2607,-9.4062,0;-7.2111,-9.0951,0;-6.8915,-9.7259,0;-7.7592,-6.1631,0;-6.7806,-5.9573,0;-7.3728,-5.5709,0;-11.1462,-10.2966,0;-12.0966,-9.9855,0;-11.7769,-10.6163,0;-2.7269,-3.8461,0;-2.4182,-2.8949,0;-2.097,-3.5248,0;-4.0574,-7.4969,0;-3.7464,-6.5465,0;-3.4267,-7.1773,0;-3.6765,.1417,0;-3.9978,.7716,0;-5.9668,-5.2936,0;-5.0164,-5.6047,0;-14.0059,-7.7822,0;-14.317,-8.7326,0;-5.63,-9.0866,0;-5.3189,-8.1362,0;-13.0555,-8.0933,0;-13.3666,-9.0437,0;-12.1051,-8.4044,0;-12.4162,-9.3548,0;-2.4167,.7842,0;-4.6419,-1.6477,0;-10.5154,-9.977,0;-8.6036,-6.9201,0;-4.6292,-3.2288,0;-9.254,-9.3377,0;-9.865,-7.5594,0;-6.9,-8.1448,0;-5.6386,-7.5055,0;-6.2778,-6.244,0;-2.5449,-1.014,0;-8.7364,-8.7179,0;-11.1547,-8.7155,0;
DuplicatesCHEMBL5186692_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186692_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186692_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186692_p7.sdf