CompChem-Database: details for selected entry

CHEMBL5192597 (2535001)

FormulaC55H76N8O13
MW1057.25
InChIKeyAKZOFLGCSPMBPS-VJAWXRCJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms76
Number_Rings4
Number_Bonds155
Rotat_Bonds38
Unbranched_Chain2
Chiral_Centers8
ONatoms21
HB_Donor7
HB_Acceptor11
OpenEye_HB_Donors8
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP2.78
logP4.6851
PSA296.41
MR285.381
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-560.41497
PM7_Total_Energy_ev-13113.2906
PM7_Electronic_Energy_ev-208660.264
PM7_Dipole_Debye7.83283
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.317
PM7_LUMO_Energy_ev-0.256
PM7_COSMO_Area_square_ang850.41
PM7_COSMO_Volue_cubic_ang1339.43
PM7_Electron_Affinity_ev0.256
PM7_Ionization_Energy_ev9.317
PM7_Energy_Gap_ev9.061
PM7_Global_Hardness_ev4.5305
PM7_Global_Softness_ev0.2207261891623441
PM7_Chemical_Potential_ev-4.7865
PM7_Electronigativity_ev4.7865
PM7_Back_Donation_Energy_ev-1.132625
PM7_Electrophilicity_ev2.5284827557664715
OPENEYE_Namemethyl (2~{S})-1-[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(3~{S},4~{S})-4-[[(2~{S})-5-amino-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]-methyl-amino]-5-oxo-pentanoyl]amino]-3-hydroxy-5-phenyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESc1ccc(cc1)CC(C(CC(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)N2CCCC2C(=O)OC)Cc3ccc(cc3)O)C)CC(C)C)O)NC(=O)C(CCC(=O)N)N(C(=O)C(C(C)C)NC(=O)OCc4ccccc4)C
Canonical_SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@@H](N(C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CCC(=O)N)Cc1ccccc1)O)CC(C)C)C)C)Cc1ccc(cc1)O
InChI1/C55H76N8O13/c1-33(2)28-41(49(68)57-35(5)51(70)62(7)44(30-37-21-23-39(64)24-22-37)52(71)63-27-15-20-43(63)54(73)75-8)58-47(67)31-45(65)40(29-36-16-11-9-12-17-36)59-50(69)42(25-26-46(56)66)61(6)53(72)48(34(3)4)60-55(74)76-32-38-18-13-10-14-19-38/h9-14,16-19,21-24,33-35,40-45,48,64-65H,15,20,25-32H2,1-8H3,(H2,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,74)/f/h57-60H,56H2
InChI_3D1S/C55H76N8O13/c1-33(2)28-41(49(68)57-35(5)51(70)62(7)44(30-37-21-23-39(64)24-22-37)52(71)63-27-15-20-43(63)54(73)75-8)58-47(67)31-45(65)40(29-36-16-11-9-12-17-36)59-50(69)42(25-26-46(56)66)61(6)53(72)48(34(3)4)60-55(74)76-32-38-18-13-10-14-19-38/h9-14,16-19,21-24,33-35,40-45,48,64-65H,15,20,25-32H2,1-8H3,(H2,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,74)/t35-,40-,41-,42-,43-,44+,45-,48-/m0/s1
AuxInfo1/1/N:33,34,35,36,32,38,37,39,1,2,3,4,5,6,28,7,8,9,10,29,11,12,13,14,45,43,30,46,41,40,44,42,52,53,50,15,16,17,18,54,48,49,31,47,55,21,22,51,23,24,25,20,26,19,27,57,59,58,60,61,63,62,56,73,74,66,67,68,69,70,65,71,64,72,75,76/E:(1,2)(3,4)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;;;;;;;;s28;s28;s19s29;;;;;;;;;s16;s15;s17;s21;s22;s43;;s20s40;s23s46;s24s45;s25s32;s26;s33s34s46;s35s36s51;s41;s44s54;s20s30s31;s21;s22s48;s23s50;s24s54;s27s51;s25s37s47;s26s38s49;d19;d20;d21;d22;d23;d24;d25;d26;d27;s18;s55;s19s39;s27s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s57;s57;s58;s59;s60;s61;s73;s74;/rC:-4.0728,1.5753,0;-17.4986,1.5637,0;-4.9366,1.0714,0;-4.0714,2.5753,0;-16.6333,1.0625,0;-17.5031,2.5638,0;-5.8079,1.5727,0;-4.9427,3.0766,0;-15.7635,1.5665,0;-16.6333,3.0677,0;2.0027,6.1736,0;.4988,7.0388,0;2.504,7.0449,0;1.0001,7.9101,0;-5.8154,2.5778,0;1.0027,6.1749,0;-15.7591,2.5716,0;2.0052,7.9175,0;1.8142,1.8173,0;.4981,3.2926,0;-7.9364,7.4137,0;-5.3376,6.9177,0;-2.9721,7.2873,0;-8.5656,4.3146,0;-1.237,5.2899,0;-10.9311,3.945,0;-13.1618,3.0756,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6051,6.6554,0;-3.7083,10.0182,0;-2.3428,10.3863,0;-11.0617,1.7128,0;-12.4271,1.3446,0;-2.1007,3.7886,0;-9.4298,3.0813,0;3.3133,.9497,0;.13,4.6581,0;-7.3323,3.4505,0;-14.8939,3.0729,0;-8.4351,6.5469,0;-5.8362,6.0509,0;-8.9337,5.6801,0;-3.3402,8.6528,0;-.3687,3.7913,0;-3.8389,7.786,0;-9.4324,4.8133,0;-2.1038,5.7886,0;-11.4298,3.0782,0;-2.8415,9.5196,0;-11.9284,2.2114,0;-6.8336,4.3173,0;-6.3349,5.1841,0;.5008,1.5426,0;-8.4377,8.2789,0;-4.3376,6.9192,0;-2.9706,6.2873,0;-7.7004,4.816,0;-12.2966,3.5769,0;-1.2355,4.2899,0;-9.9311,3.9465,0;1.3151,2.6838,0;1.3634,3.7939,0;-6.9364,7.4152,0;-5.8389,7.7829,0;-2.1068,7.7886,0;-8.5641,3.3146,0;-.3717,5.7913,0;-11.4324,4.8103,0;-13.1603,2.0756,0;2.5039,8.7843,0;-5.4681,4.6854,0;2.8142,1.8162,0;-14.0286,3.5742,0;-3.6394,1.3259,0;-17.9313,1.3131,0;-4.9351,.5714,0;-3.6384,2.8253,0;-16.6332,.5625,0;-17.9368,2.8125,0;-6.2398,1.3208,0;-4.942,3.5766,0;-15.3309,1.3159,0;-16.6356,3.5677,0;2.2528,5.7406,0;-.0012,7.0373,0;3.004,7.0442,0;.7482,8.342,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.0385,6.9048,0;-1.3558,7.0888,0;-1.1717,6.4061,0;-3.459,10.4516,0;-3.9577,9.5848,0;-4.1417,10.2676,0;-1.9095,10.137,0;-2.7762,10.6357,0;-2.0935,10.8197,0;-10.8123,2.1461,0;-11.311,1.2794,0;-10.6283,1.4634,0;-12.8605,1.594,0;-11.9937,1.0953,0;-12.6765,.9112,0;-2.3514,4.2213,0;-1.8501,3.356,0;-2.5333,3.538,0;-9.8624,2.8306,0;-9.1791,2.6486,0;-8.9971,3.3319,0;2.88,.7001,0;3.7466,1.1992,0;3.5628,.5164,0;-.3034,4.9074,0;.5634,4.4087,0;-7.7656,3.6998,0;-7.5816,3.0171,0;-14.6432,2.6403,0;-15.1445,3.5056,0;-8.0017,6.2976,0;-8.8685,6.7962,0;-5.4028,5.8015,0;-6.2696,6.3002,0;-8.5003,5.4308,0;-9.3671,5.9294,0;-2.9068,8.4034,0;-3.7736,8.9021,0;-.618,3.3579,0;-4.2723,8.0353,0;-9.8658,5.0627,0;-2.3531,5.3552,0;-10.9964,2.8289,0;-2.4081,9.2702,0;-12.3618,2.4608,0;-6.4002,4.068,0;-6.7683,5.4334,0;-8.9377,8.2782,0;-8.1884,8.7123,0;-4.0869,6.4866,0;-3.4032,6.0366,0;-7.7011,5.316,0;-12.2973,4.0769,0;3.0039,8.7851,0;-5.0355,4.9361,0;
DuplicatesCHEMBL5192597
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192597.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192597.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192597.sdf