CompChem-Database: details for selected entry

CHEMBL5185030_m2_s0_p0 (2526784)

FormulaC56H80N6O6
MW933.28
InChIKeyZNTXPSKKWNJQOI-LUGUCQMXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds155
Rotat_Bonds31
Unbranched_Chain5
Chiral_Centers2
ONatoms12
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors8
OpenEye_HB_Acceptors6
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.08
logP10.4252
PSA186.9
MR270.344
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-263.88542
PM7_Total_Energy_ev-10849.50191
PM7_Electronic_Energy_ev-171107.45649
PM7_Dipole_Debye2.41411
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.864
PM7_LUMO_Energy_ev-0.104
PM7_COSMO_Area_square_ang792.02
PM7_COSMO_Volue_cubic_ang1266.31
PM7_Electron_Affinity_ev0.104
PM7_Ionization_Energy_ev8.864
PM7_Energy_Gap_ev8.76
PM7_Global_Hardness_ev4.38
PM7_Global_Softness_ev0.228310502283105
PM7_Chemical_Potential_ev-4.484
PM7_Electronigativity_ev4.484
PM7_Back_Donation_Energy_ev-1.095
PM7_Electrophilicity_ev2.295234703196347
OPENEYE_Name(2~{S})-~{N}-(1-adamantylmethyl)-2-[[2-[4-[2-[2-[[(1~{R})-1-(1-adamantylmethylcarbamoyl)-5-amino-pentyl]amino]-2-oxo-ethoxy]-5-allyl-phenyl]-2-allyl-phenoxy]acetyl]amino]-6-amino-hexanamide
SMILESc1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCC34CC5CC(C3)CC(C5)C4)CCCCN)CC=C)CC=C)OCC(=O)NC(C(=O)NCC67CC8CC(C6)CC(C8)C7)CCCCN
Canonical_SMILESNCCCC[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)CCCCN
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)/f/h59-62H
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)/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:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.0416,12.2975,0;-.6193,9.8633,0;2.9235,12.7799,0;.2378,9.3382,0;2.8742,10.7753,0;.2869,11.3428,0;2.0214,11.2976,0;1.1441,10.8177,0;-.5904,10.8629,0;3.7561,11.2577,0;1.1239,9.8128,0;3.7852,12.2624,0;-3.1746,11.4303,0;5.4356,9.2133,0;-2.2959,11.9076,0;5.4616,10.213,0;1.9246,7.2911,0;4.7086,14.7418,0;2.7253,4.7694,0;2.8777,16.2844,0;;2.0572,-.0972,0;1.787,.5617,0;-1.9397,17.2641,0;-2.0308,15.2066,0;-1.3727,15.4787,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;-.513,16.209,0;.0224,16.4286,0;-.0429,14.4869,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;-1.6393,16.2022,0;-1.034,16.4197,0;-1.1248,14.4915,0;1.7946,2.2928,0;.3584,15.4763,0;-1.4432,11.3853,0;4.6088,10.7354,0;1.9506,8.2908,0;4.6856,13.7421,0;1.8206,3.2925,0;1.3581,15.4532,0;4.7507,5.7171,0;3.9235,18.2608,0;5.7503,5.6911,0;3.9466,19.2606,0;3.751,5.7431,0;3.9005,17.2611,0;6.75,5.6651,0;3.9696,20.2603,0;2.7513,5.7691,0;3.8774,16.2614,0;7.7497,5.6391,0;3.9927,21.26,0;1.8466,4.2921,0;2.3578,15.4301,0;2.7774,6.7688,0;3.8544,15.2616,0;1.0459,6.8138,0;5.5859,15.2217,0;3.5781,4.2471,0;2.3978,17.1617,0;1.9766,9.2904,0;4.6625,12.7423,0;1.6141,12.5568,0;-1.0591,9.6253,0;2.9335,13.2798,0;.2234,8.8384,0;2.862,10.2755,0;.2992,11.8426,0;-3.601,11.6915,0;-3.1876,10.9305,0;5.8619,8.9522,0;4.9962,8.9747,0;-2.2829,12.4075,0;5.9009,10.4517,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;-2.4386,17.2972,0;-1.7412,17.723,0;-2.3008,14.7858,0;-2.476,15.4342,0;-1.793,15.2079,0;-1.764,15.79,0;.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;-.6582,16.6875,0;-.0956,16.4843,0;-.0368,16.9251,0;.5093,16.542,0;.4405,14.3592,0;-.1084,13.9912,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-2.1387,16.2269,0;-.8527,16.8856,0;-1.2898,14.0195,0;-1.182,11.8116,0;-1.7043,10.9589,0;4.87,11.1617,0;4.3477,10.309,0;2.4505,8.2778,0;1.4508,8.3038,0;5.1854,13.7305,0;4.1857,13.7536,0;2.3204,3.2795,0;1.3208,3.3055,0;1.3696,15.9531,0;1.3466,14.9533,0;4.7377,5.2173,0;4.7637,6.2169,0;4.4234,18.2493,0;3.4237,18.2724,0;5.7633,6.1909,0;5.7373,5.1913,0;3.4467,19.2721,0;4.4464,19.249,0;3.738,5.2433,0;3.764,6.2429,0;4.4003,17.2496,0;3.4006,17.2726,0;6.763,6.1649,0;6.737,5.1652,0;3.4698,20.2718,0;4.4695,20.2488,0;2.2515,5.7821,0;4.3773,16.2498,0;8.0108,6.0654,0;7.9883,5.1997,0;3.5655,21.52,0;4.4313,21.5,0;1.4202,4.5533,0;2.5978,14.9915,0;3.2167,7.0074,0;3.4157,15.0217,0;
DuplicatesCHEMBL5185030_m2_s0_p0;CHEMBL5221823_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185030_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185030_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185030_m2_s0_p0.sdf