CompChem-Database: details for selected entry

CHEMBL5185030_m2_s0_p7 (2526785)

FormulaC56H82N6O6
MW935.3
InChIKeyZNTXPSKKWNJQOI-REIUDJETNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms150
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds157
Rotat_Bonds31
Unbranched_Chain5
Chiral_Centers2
ONatoms12
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors10
OpenEye_HB_Acceptors4
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.08
logP7.591
PSA190.14
MR272.859
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol51.5758
PM7_Total_Energy_ev-10862.69999
PM7_Electronic_Energy_ev-167061.85185
PM7_Dipole_Debye25.78493
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.694
PM7_LUMO_Energy_ev-4.757
PM7_COSMO_Area_square_ang847.56
PM7_COSMO_Volue_cubic_ang1252.27
PM7_Electron_Affinity_ev4.757
PM7_Ionization_Energy_ev11.694
PM7_Energy_Gap_ev6.937
PM7_Global_Hardness_ev3.4685
PM7_Global_Softness_ev0.2883090673201672
PM7_Chemical_Potential_ev-8.2255
PM7_Electronigativity_ev8.2255
PM7_Back_Donation_Energy_ev-0.867125
PM7_Electrophilicity_ev9.75333000576618
OPENEYE_Name[(5~{R})-6-(1-adamantylmethylamino)-5-[[2-[2-[4-[2-[[(1~{S})-1-(1-adamantylmethylcarbamoyl)-5-azaniumyl-pentyl]amino]-2-oxo-ethoxy]-3-allyl-phenyl]-4-allyl-phenoxy]acetyl]amino]-6-oxo-hexyl]ammonium
SMILESc1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCC34CC5CC(C3)CC(C5)C4)CCCC[NH3+])CC=C)CC=C)OCC(=O)NC(C(=O)NCC67CC8CC(C6)CC(C8)C7)CCCC[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@@H](C(=O)NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CCCC[NH3+]
InChI1/C56H80N6O6/c1-3-9-37-13-15-50(68-34-52(64)62-48(12-6-8-18-58)54(66)60-36-56-30-41-22-42(31-56)24-43(23-41)32-56)46(25-37)44-14-16-49(45(26-44)10-4-2)67-33-51(63)61-47(11-5-7-17-57)53(65)59-35-55-27-38-19-39(28-55)21-40(20-38)29-55/h3-4,13-16,25-26,38-43,47-48H,1-2,5-12,17-24,27-36,57-58H2,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/p+2/fC56H82N6O6/h57-62H/q+2
InChI_3D1S/C56H80N6O6/c1-3-9-37-13-15-50(68-34-52(64)62-48(12-6-8-18-58)54(66)60-36-56-30-41-22-42(31-56)24-43(23-41)32-56)46(25-37)44-14-16-49(45(26-44)10-4-2)67-33-51(63)61-47(11-5-7-17-57)53(65)59-35-55-27-38-19-39(28-55)21-40(20-38)29-55/h3-4,13-16,25-26,38-43,47-48H,1-2,5-12,17-24,27-36,57-58H2,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/p+2/t38-,39+,40-,41-,42+,43-,47-,48+,55-,56-/m0/s1
AuxInfo1/1/N:13,14,15,16,48,47,50,49,41,42,52,51,2,1,4,3,54,53,24,25,26,21,22,23,6,5,30,31,32,27,28,29,44,43,46,45,9,36,37,38,33,34,35,7,10,8,56,55,12,11,18,17,20,19,40,39,58,57,60,59,62,61,64,63,66,65,68,67/E:(19,20,21)(22,23,24)(27,28,29)(30,31,32)(38,39,40)(41,42,43)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;;;;;;;;;;;s21s22s27;s21s23s28;s22s23s29;s24s25s30;s24s26s31;s25s26s32;s27s28s29;s30s31s32;s9s15;s10s16;s17;s18;s39;s40;;;s47;s48;s47;s48;s49;s50;s19s51;s20s52;s53;s54;s19s45;s20s46;s17s55;s18s56;d17;d18;d19;d20;s11s43;s12s44;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s56;s57;s57;s58;s58;s59;s60;s61;s62;s57;s58;/rC:-3.7637,9.636,0;-4.8511,6.1975,0;-3.2412,10.4947,0;-3.8462,6.1714,0;-2.2816,8.7341,0;-4.8059,7.9319,0;-3.2813,8.7601,0;-3.8011,7.9058,0;-5.3258,7.0777,0;-1.759,9.5928,0;-3.3161,7.0254,0;-2.2362,10.4775,0;-7.8025,8.0084,0;.7176,8.6621,0;-7.3252,7.1297,0;.2403,9.5408,0;-1.3618,5.2419,0;-2.6762,13.0864,0;.9939,4.8145,0;-4.6357,14.8641,0;;2.0572,-.0972,0;1.787,.5617,0;-7.7196,18.6925,0;-5.9341,19.7189,0;-5.8734,19.0093,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;-6.1269,17.9102,0;-6.0759,17.3338,0;-4.3813,18.2841,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;-6.6384,18.9136,0;-6.5534,18.2761,0;-4.8826,19.2429,0;1.7946,2.2928,0;-5.0757,17.473,0;-6.3255,7.1037,0;-.7594,9.5668,0;-1.8391,6.1206,0;-2.1962,12.2091,0;1.8206,3.2925,0;-4.5958,16.5957,0;-1.6423,3.3825,0;-5.9104,13.027,0;-2.5211,2.9052,0;-6.7878,12.5471,0;-.7636,3.8599,0;-5.0331,13.5069,0;-3.3998,2.4279,0;-7.6651,12.0672,0;.1151,4.3372,0;-4.1558,13.9868,0;-4.2785,1.9506,0;-8.5424,11.5873,0;1.8466,4.2921,0;-4.1159,15.7184,0;-.3622,5.2159,0;-3.6759,13.1094,0;-1.8842,4.3892,0;-2.1563,13.9407,0;1.0199,5.8141,0;-5.6354,14.8871,0;-2.3165,6.9994,0;-1.7163,11.3317,0;-4.2636,9.6468,0;-5.1129,5.7715,0;-3.4824,10.9327,0;-3.6088,5.7313,0;-2.0422,8.2951,0;-5.0452,8.3709,0;-8.3023,8.0214,0;-7.5413,8.4348,0;1.2174,8.6491,0;.4564,8.2357,0;-7.5863,6.7033,0;.5015,9.9672,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;-7.9783,19.1203,0;-8.0359,18.3052,0;-5.6844,20.1521,0;-6.3408,20.0097,0;-5.826,19.5071,0;-6.3297,19.2138,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;-6.6185,17.8192,0;-6.1796,17.413,0;-6.544,17.1582,0;-5.9529,16.8492,0;-4.0458,17.9134,0;-3.9712,18.57,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-6.8899,19.3458,0;-6.884,17.901,0;-4.5392,19.6063,0;-6.3125,7.6035,0;-6.3385,6.6038,0;-.7464,10.0666,0;-.7724,9.067,0;-1.3998,6.3593,0;-2.2785,5.882,0;-1.7576,12.449,0;-2.6349,11.9691,0;1.3208,3.3055,0;2.3204,3.2795,0;-5.0344,16.3557,0;-4.1571,16.8356,0;-1.4037,2.9432,0;-1.881,3.8219,0;-6.1504,13.4656,0;-5.6705,12.5883,0;-2.7597,3.3446,0;-2.2824,2.4659,0;-6.5478,12.1084,0;-7.0277,12.9857,0;-.5249,3.4205,0;-1.0022,4.2992,0;-5.2731,13.9455,0;-4.7932,13.0682,0;-3.6385,2.8673,0;-3.1611,1.9886,0;-7.4251,11.6285,0;-7.905,12.5058,0;.3538,3.8978,0;-3.7171,14.2267,0;-4.5172,2.39,0;-4.0399,1.5112,0;-8.3024,11.1486,0;-8.7823,12.0259,0;2.286,4.5308,0;-3.616,15.7068,0;-.101,5.6423,0;-3.9358,12.6823,0;-4.7179,1.712,0;-8.9811,11.3473,0;
DuplicatesCHEMBL5185030_m2_s0_p7;CHEMBL5221823_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185030_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185030_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185030_m2_s0_p7.sdf