CompChem-Database: details for selected entry

CHEMBL5196065 (2538825)

FormulaC75H121N5O16S
MW1380.87
InChIKeyDDCQYXHZWVDQAA-XIRHQXDZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms218
Number_Heavy_Atoms97
Number_Rings8
Number_Bonds225
Rotat_Bonds47
Unbranched_Chain33
Chiral_Centers11
ONatoms21
HB_Donor5
HB_Acceptor7
OpenEye_HB_Donors5
OpenEye_HB_Acceptors17
Lipinski_HB_Donors5
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP7.76
logP10.1729
PSA281.5
MR379.342
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-699.89567
PM7_Total_Energy_ev-16677.70238
PM7_Electronic_Energy_ev-328395.44947
PM7_Dipole_Debye9.08212
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.446
PM7_LUMO_Energy_ev-0.665
PM7_COSMO_Area_square_ang1004.8
PM7_COSMO_Volue_cubic_ang1846.74
PM7_Electron_Affinity_ev0.665
PM7_Ionization_Energy_ev8.446
PM7_Energy_Gap_ev7.781
PM7_Global_Hardness_ev3.8905
PM7_Global_Softness_ev0.25703637064644647
PM7_Chemical_Potential_ev-4.5555
PM7_Electronigativity_ev4.5555
PM7_Back_Donation_Energy_ev-0.972625
PM7_Electrophilicity_ev2.6670839545045624
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C45CCC6(C(=CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)C4CC(CC5)(C)C)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C75H121N5O16S/c1-53-64(97-52-78-53)55-14-12-54(13-15-55)50-77-66(84)59-48-56(81)51-80(59)67(85)65(69(2,3)4)79-63(83)20-28-87-30-32-89-34-36-91-38-40-93-42-44-95-46-47-96-45-43-94-41-39-92-37-35-90-33-31-88-29-27-76-68(86)75-25-23-70(5,6)49-58(75)57-16-17-61-72(9)21-19-62(82)71(7,8)60(72)18-22-74(61,11)73(57,10)24-26-75/h12-16,52,56,58-62,65,81-82H,17-51H2,1-11H3,(H,76,86)(H,77,84)(H,79,83)/f/h76-77,79H
InChI_3D1S/C75H121N5O16S/c1-53-64(97-52-78-53)55-14-12-54(13-15-55)50-77-66(84)59-48-56(81)51-80(59)67(85)65(69(2,3)4)79-63(83)20-28-87-30-32-89-34-36-91-38-40-93-42-44-95-46-47-96-45-43-94-41-39-92-37-35-90-33-31-88-29-27-76-68(86)75-25-23-70(5,6)49-58(75)57-16-17-61-72(9)21-19-62(82)71(7,8)60(72)18-22-74(61,11)73(57,10)24-26-75/h12-16,52,56,58-62,65,81-82H,17-51H2,1-11H3,(H,76,86)(H,77,84)(H,79,83)/t56-,58+,59+,60+,61-,62+,65-,72+,73-,74-,75+/m1/s1
AuxInfo1/1/N:40,48,49,50,44,45,46,47,42,41,43,3,4,1,2,10,16,17,18,52,23,22,24,19,21,20,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,26,25,51,27,5,9,7,6,33,11,28,29,31,30,32,15,8,74,12,14,13,75,38,39,36,34,37,35,79,78,76,80,77,86,85,84,81,83,82,87,88,89,90,91,92,93,94,95,96,97/E:(2,3,4)(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:218cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s6;d8;;d10;;;;;s10;;;;s19;;s17;s18;s21;;;;s11s25;s12s26;s16;s17;s18;s26s27;s11s19;s13s20s21s28;s23s30s31;s22s30s34;s24s25;s31s32;s9;s34;s36;s37;s38;s38;s39;s39;;;;s7;s15;;s52;s53;;;s56;s57;;;s60;s61;;;s64;s65;;;s68;s69;;s72;s14;s48s49s50s74;d5s9;s14s27s29;s12s51;s13s53;s15s74;d12;d13;d14;d15;s32;s33;s54s56;s55s57;s58s60;s59s61;s62s64;s63s65;s66s68;s67s69;s70s72;s71s73;s5s8;s1;s2;s3;s4;s5;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;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;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s78;s79;s80;s85;s86;/rC:-2.1765,2.4707,0;-2.712,.8204,0;-3.1326,2.781,0;-3.6681,1.1307,0;1.3131,.9519,0;-1.9711,1.492,0;-3.8833,2.1125,0;-.3065,.9519,0;;-30.8553,37.4155,0;-30.2676,36.594,0;-5.9939,3.7079,0;-27.6255,34.4524,0;-7.9124,5.5146,0;-8.6835,6.8083,0;-31.8623,37.3192,0;-33.1135,34.5442,0;-34.8658,37.0127,0;-30.0859,34.8299,0;-29.0676,34.9367,0;-27.6325,35.9739,0;-32.105,34.6471,0;-33.8688,37.1059,0;-27.2183,36.9088,0;-28.837,37.6295,0;-7.1507,3.038,0;-8.5561,3.8476,0;-29.2543,36.6981,0;-6.9451,4.0166,0;-32.2852,36.3916,0;-33.7033,35.3755,0;-35.2865,36.0955,0;-8.1467,2.9335,0;-30.6844,35.668,0;-28.6516,35.87,0;-33.2887,36.2914,0;-31.6906,35.5702,0;-27.8233,37.7359,0;-34.7016,35.2781,0;-.5889,-.8082,0;-31.2674,36.4805,0;-32.7055,35.479,0;-30.6697,34.1488,0;-26.252,38.5063,0;-28.3073,39.4177,0;-36.28,34.5225,0;-34.2317,33.5924,0;-5.4823,7.2738,0;-6.8787,7.4974,0;-5.706,5.8773,0;-4.8345,2.4212,0;-9.2698,7.6183,0;-27.4475,32.7295,0;-9.8562,8.4283,0;-26.8611,31.9195,0;-11.029,10.0484,0;-25.6883,30.2994,0;-11.6153,10.8585,0;-25.102,29.4894,0;-12.7881,12.4785,0;-23.9292,27.8693,0;-13.3745,13.2886,0;-23.3428,27.0592,0;-14.5472,14.9087,0;-22.1701,25.4392,0;-15.1336,15.7187,0;-21.5837,24.6291,0;-16.3063,17.3388,0;-20.411,23.0091,0;-16.8927,18.1488,0;-19.8246,22.199,0;-18.0655,19.7689,0;-18.6518,20.5789,0;-7.1024,6.101,0;-6.2924,6.6874,0;1.0014,0,0;-7.8096,4.5199,0;-5.7857,2.7298,0;-28.0338,33.5396,0;-7.6888,6.911,0;-5.2511,4.3773,0;-26.6308,34.5552,0;-8.8253,5.923,0;-9.0918,5.8954,0;-36.7276,37.0882,0;-9.8103,2.3904,0;-10.4426,9.2384,0;-26.2747,31.1094,0;-12.2017,11.6685,0;-24.5156,28.6793,0;-13.9608,14.0986,0;-22.7565,26.2492,0;-15.72,16.5287,0;-20.9973,23.8191,0;-17.4791,18.9589,0;-19.2382,21.389,0;.5007,1.5426,0;-1.8046,2.8049,0;-2.6072,.3316,0;-3.2353,3.2703,0;-4.0386,.7949,0;1.7888,1.1058,0;-30.6481,37.8705,0;-31.8229,37.8177,0;-32.3464,37.4445,0;-33.5648,34.3288,0;-32.9785,34.0628,0;-34.8253,37.5111,0;-35.3496,37.1391,0;-30.5364,34.6132,0;-29.9494,34.3489,0;-29.1027,34.4379,0;-28.5825,34.8155,0;-27.6681,35.4752,0;-27.1473,35.8531,0;-32.1414,34.1484,0;-31.6202,34.5246,0;-33.4172,37.3206,0;-34.0015,37.588,0;-26.8032,36.6302,0;-26.872,37.2695,0;-28.8016,38.1283,0;-29.3219,37.7513,0;-7.1503,2.538,0;-6.6533,2.9865,0;-8.8503,4.2519,0;-8.9887,3.5969,0;-29.458,36.2415,0;-6.741,4.473,0;-32.5762,36.7981,0;-33.9944,35.782,0;-35.6368,35.7387,0;-8.0424,2.4445,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-30.8612,36.7719,0;-31.6737,36.189,0;-31.5589,36.8867,0;-33.1117,35.1874,0;-32.2993,35.7706,0;-32.4139,35.0728,0;-31.0758,33.8571,0;-30.2636,34.4405,0;-30.378,33.7427,0;-26.0319,38.0574,0;-26.4721,38.9553,0;-25.8031,38.7265,0;-27.8268,39.5559,0;-28.7878,39.2794,0;-28.4456,39.8982,0;-36.4959,34.9734,0;-36.0641,34.0715,0;-36.731,34.3066,0;-34.7133,33.4581,0;-33.75,33.7267,0;-34.0974,33.1108,0;-5.1891,6.8687,0;-5.7755,7.6788,0;-5.0773,7.5669,0;-6.4737,7.7906,0;-7.2838,7.2042,0;-7.1719,7.9024,0;-6.111,5.5842,0;-5.301,6.1705,0;-5.4128,5.4723,0;-4.6802,2.8968,0;-4.9888,1.9456,0;-9.6749,7.3251,0;-8.8648,7.9115,0;-27.0424,33.0227,0;-27.8525,32.4363,0;-10.2612,8.1351,0;-9.4512,8.7215,0;-27.2661,31.6263,0;-26.4561,32.2127,0;-10.624,10.3416,0;-11.434,9.7552,0;-25.2833,30.5926,0;-26.0933,30.0062,0;-12.0204,10.5653,0;-11.2103,11.1516,0;-25.507,29.1962,0;-24.6969,29.7826,0;-13.1931,12.1853,0;-12.3831,12.7717,0;-23.5242,28.1625,0;-24.3342,27.5761,0;-12.9694,13.5818,0;-13.7795,12.9954,0;-23.7479,26.7661,0;-22.9378,27.3524,0;-14.9522,14.6155,0;-14.1422,15.2018,0;-21.7651,25.7324,0;-22.5751,25.146,0;-14.7286,16.0119,0;-15.5386,15.4255,0;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DuplicatesCHEMBL5196065
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196065.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196065.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196065.sdf