CompChem-Database: details for selected entry

CHEMBL5197238 (2540098)

FormulaC74H91N7O11
MW1254.57
InChIKeyIBFWMVFHUVUDHB-JCHMAFPPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms92
Number_Rings10
Number_Bonds192
Rotat_Bonds41
Unbranched_Chain14
Chiral_Centers11
ONatoms18
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP9.18
logP11.5807
PSA230.88
MR359.001
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-342.62898
PM7_Total_Energy_ev-14869.25084
PM7_Electronic_Energy_ev-243016.7677
PM7_Dipole_Debye11.08023
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.097
PM7_LUMO_Energy_ev-0.506
PM7_COSMO_Area_square_ang1125.42
PM7_COSMO_Volue_cubic_ang1644.14
PM7_Electron_Affinity_ev0.506
PM7_Ionization_Energy_ev9.097
PM7_Energy_Gap_ev8.591
PM7_Global_Hardness_ev4.2955
PM7_Global_Softness_ev0.23280176929344662
PM7_Chemical_Potential_ev-4.8015
PM7_Electronigativity_ev4.8015
PM7_Back_Donation_Energy_ev-1.073875
PM7_Electrophilicity_ev2.6835528169014085
OPENEYE_Name12-[[(3~{S},4~{S})-1-[4-[(3~{S},4~{S})-3,4-bis[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1~{S},2~{R})-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl (2~{S})-3-benzyloxy-2-(~{tert}-butoxycarbonylamino)propanoate
SMILESc1ccc(cc1)C2CC2NC(=O)C3CN(CC3C(=O)NC4CC4c5ccccc5)C(=O)c6ccc(cc6)C(=O)N7CC(C(C7)C(=O)NCCCCCCCCCCCCOC(=O)C(COCc8ccccc8)NC(=O)OC(C)(C)C)C(=O)NC9CC9c1ccccc1
Canonical_SMILESO=C(OC(C)(C)C)N[C@H](C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)COCc1ccccc1
InChI1/C74H91N7O11/c1-74(2,3)92-73(89)79-65(48-90-47-49-26-16-12-17-27-49)72(88)91-39-25-11-9-7-5-4-6-8-10-24-38-75-66(82)58-43-80(44-59(58)67(83)76-62-40-55(62)50-28-18-13-19-29-50)70(86)53-34-36-54(37-35-53)71(87)81-45-60(68(84)77-63-41-56(63)51-30-20-14-21-31-51)61(46-81)69(85)78-64-42-57(64)52-32-22-15-23-33-52/h12-23,26-37,55-65H,4-11,24-25,38-48H2,1-3H3,(H,75,82)(H,76,83)(H,77,84)(H,78,85)(H,79,89)/f/h75-79H
InChI_3D1S/C74H91N7O11/c1-74(2,3)92-73(89)79-65(48-90-47-49-26-16-12-17-27-49)72(88)91-39-25-11-9-7-5-4-6-8-10-24-38-75-66(82)58-43-80(44-59(58)67(83)76-62-40-55(62)50-28-18-13-19-29-50)70(86)53-34-36-54(37-35-53)71(87)81-45-60(68(84)77-63-41-56(63)51-30-20-14-21-31-51)61(46-81)69(85)78-64-42-57(64)52-32-22-15-23-33-52/h12-23,26-37,55-65H,4-11,24-25,38-48H2,1-3H3,(H,75,82)(H,76,83)(H,77,84)(H,78,85)(H,79,89)/t55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+/m1/s1
AuxInfo1/1/N:56,57,58,60,61,62,63,64,65,66,67,4,3,1,2,11,12,9,10,5,6,7,8,68,69,23,24,21,22,17,18,19,20,15,16,13,14,70,71,41,39,40,45,44,42,43,59,72,30,29,27,28,26,25,48,46,47,52,51,49,50,55,53,54,73,36,35,33,34,32,31,37,38,74,80,79,77,78,81,76,75,87,86,84,85,83,82,88,89,92,90,91/E:(1,2,3)(14,15)(16,17)(18,19)(20,21,22,23)(26,27)(28,29)(30,31,32,33)(34,35)(36,37)(41,42)(45,46)(51,52)(56,57)(60,61)(63,64)(68,69)(77,78)(84,85)/gE:(3,4)/F:m/E:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;;;d13;s14;s5;d6;s7;d8;s9;d10;s11;d12;s13d14;s15d16;d17s18;d19s20;d21s22;d23s24;s25;s26;;;;;;;;;;;;;;s27s39;s28s40;s29s41;s33s42;s34s43s49;s35s44;s36s45s51;s39s46;s40s47;s41s48;;;;s30;;s60;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;;s37s72;s56s57s58;s31s42s43;s32s44s45;s33s53;s34s54;s35s55;s36s70;s38s73;d31;d32;d33;d34;d35;d36;d37;d38;s37s71;s38s74;s59s72;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s56;s56;s57;s57;s57;s58;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;s77;s78;s79;s80;s81;/rC:2.6632,-5.83,0;7.3697,.7266,0;-12.6017,2.2027,0;-14.8263,18.9695,0;1.8547,-6.4186,0;2.5635,-4.835,0;7.6789,-.2244,0;6.3927,.94,0;-12.7041,1.208,0;-11.6914,2.6167,0;-14.611,17.9929,0;-15.7779,19.2768,0;-1.8814,2.9114,0;-1.0162,4.4153,0;-2.7527,3.4127,0;-1.8875,4.9166,0;.9372,-6.008,0;1.646,-4.4243,0;7.0043,-.9696,0;5.7181,.1948,0;-11.888,.6212,0;-10.8752,2.0299,0;-15.3548,17.3168,0;-16.5218,18.6007,0;-1.0176,3.4153,0;-2.7602,4.4178,0;.8282,-5.0087,0;6.0205,-.7638,0;-10.9694,1.0292,0;-16.314,17.6173,0;.4993,2.5426,0;-3.627,4.9165,0;.1814,-1.7406,0;2.7127,-.3666,0;-7.8189,2.1128,0;-7.9035,4.9917,0;-18.6015,14.1869,0;-20.9666,14.5589,0;-1.4876,-3.5983,0;3.9621,-2.5289,0;-8.586,-.2638,0;-.3065,.9518,0;1.3133,.9518,0;-5.2462,3.0443,0;-6.0603,4.4446,0;-.7691,-4.2938,0;4.846,-2.0611,0;-9.5484,.0077,0;;1.0015,0,0;-6.223,2.8309,0;-6.7264,3.6967,0;-.5245,-3.3223,0;3.998,-1.5276,0;-8.8315,.7075,0;-23.6116,14.4955,0;-22.9637,13.2384,0;-22.3545,15.1434,0;-17.054,16.9447,0;-12.9162,9.2193,0;-13.5888,9.9593,0;-12.2436,8.4793,0;-14.2614,10.6993,0;-11.571,7.7393,0;-14.934,11.4393,0;-10.8984,6.9993,0;-15.6065,12.1794,0;-10.2258,6.2592,0;-16.2791,12.9194,0;-9.5532,5.5192,0;-16.9517,13.6594,0;-18.5341,15.5995,0;-19.2741,14.9269,0;-22.6591,14.1909,0;.5008,1.5426,0;-5.1412,4.0392,0;-.6281,-2.3277,0;3.0202,-1.3182,0;-7.9195,1.1179,0;-8.8806,4.7792,0;-20.0141,14.2544,0;1.3645,3.0439,0;-3.6285,5.9165,0;1.0946,-2.1481,0;3.383,.3755,0;-8.6303,2.6974,0;-7.5989,5.9442,0;-18.9061,13.2344,0;-21.179,15.5361,0;-17.6243,14.3994,0;-21.7066,13.8863,0;-17.794,16.2721,0;3.1196,-6.0343,0;7.7053,1.0973,0;-13.0077,2.4946,0;-14.4563,19.3058,0;1.9067,-6.9159,0;2.969,-4.5425,0;8.1679,-.329,0;6.2402,1.4161,0;-13.1602,1.003,0;-11.6423,3.1143,0;-14.1345,17.8413,0;-15.8834,19.7656,0;-1.8799,2.4114,0;-.5832,4.6653,0;-3.1846,3.1608,0;-1.8868,5.4166,0;.533,-6.3023,0;1.5962,-3.9268,0;7.1589,-1.4451,0;5.2296,.3015,0;-11.9392,.1238,0;-10.4201,2.2369,0;-15.2472,16.8285,0;-16.9976,18.7544,0;-1.8923,-3.8918,0;-1.7065,-3.1488,0;4.1159,-3.0047,0;3.4669,-2.5978,0;-8.6363,-.7613,0;-8.0873,-.2271,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.1921,2.5472,0;-4.7462,3.0451,0;-5.8121,4.8787,0;-6.4662,4.7366,0;-1.0494,-4.7079,0;5.1529,-2.4559,0;-9.7655,-.4427,0;-.4893,-.1031,0;.9488,-.4972,0;-6.0662,2.3561,0;-7.1298,3.4012,0;-.0257,-3.3579,0;4.1864,-1.0645,0;-9.113,1.1208,0;-23.4593,14.9717,0;-23.7639,14.0192,0;-24.0878,14.6478,0;-23.4399,13.3907,0;-22.4874,13.0861,0;-23.1159,12.7622,0;-21.8783,14.9911,0;-22.8307,15.2957,0;-22.2022,15.6196,0;-16.7177,16.5747,0;-17.3903,17.3147,0;-12.5462,9.5556,0;-13.2862,8.883,0;-13.9588,9.623,0;-13.2188,10.2956,0;-11.8736,8.8156,0;-12.6136,8.143,0;-14.6314,10.363,0;-13.8914,11.0356,0;-11.201,8.0756,0;-11.941,7.403,0;-15.304,11.103,0;-14.5639,11.7756,0;-10.5284,7.3355,0;-11.2684,6.663,0;-15.9765,11.8431,0;-15.2365,12.5156,0;-9.8558,6.5955,0;-10.5958,5.9229,0;-16.6491,12.5831,0;-15.9091,13.2557,0;-9.1832,5.8555,0;-9.9232,5.1829,0;-17.3217,13.3231,0;-16.5817,13.9957,0;-18.8703,15.9695,0;-18.1978,15.2295,0;-19.6104,15.2969,0;-1.0847,-2.1239,0;2.685,-1.6892,0;-7.5139,.8256,0;-9.0329,4.303,0;-19.9078,13.7658,0;
DuplicatesCHEMBL5197238
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197238.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197238.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197238.sdf