CompChem-Database: details for selected entry

CHEMBL5196271_p0 (2539035)

FormulaC64H88N12O15S2
MW1329.59
InChIKeyAJOXWRNRMMCBAB-BRMPHLAPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms93
Number_Rings4
Number_Bonds184
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.21
logP6.0761
PSA505.4
MR348.779
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-677.38593
PM7_Total_Energy_ev-16072.59181
PM7_Electronic_Energy_ev-268038.57367
PM7_Dipole_Debye2.18842
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.533
PM7_LUMO_Energy_ev-0.379
PM7_COSMO_Area_square_ang1063.38
PM7_COSMO_Volue_cubic_ang1649.53
PM7_Electron_Affinity_ev0.379
PM7_Ionization_Energy_ev8.533
PM7_Energy_Gap_ev8.154
PM7_Global_Hardness_ev4.077
PM7_Global_Softness_ev0.2452783909737552
PM7_Chemical_Potential_ev-4.456
PM7_Electronigativity_ev4.456
PM7_Back_Donation_Energy_ev-1.01925
PM7_Electrophilicity_ev2.4351160166789305
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-2-amino-2-oxo-1-(2-thienylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2cccs2)Cc3ccc(cc3)O)C(C)C)CCSC)Cc4ccc(cc4)O)CC(=O)N)CC(C)C)CC(=O)O)C(C)CC)N
Canonical_SMILESCSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1cccs1)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)N)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI1/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)62(89)70-46(27-34(2)3)58(85)72-49(32-51(66)79)61(88)71-47(29-38-16-20-40(77)21-17-38)59(86)68-44(24-26-92-7)57(84)75-53(35(4)5)63(90)73-48(30-39-18-22-41(78)23-19-39)60(87)69-45(55(67)82)31-42-15-12-25-93-42/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,86)(H,69,87)(H,70,89)(H,71,88)(H,72,85)(H,73,90)(H,74,91)(H,75,84)(H,76,83)(H,80,81)/f/h68-76,80H,66-67H2
InChI_3D1S/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)62(89)70-46(27-34(2)3)58(85)72-49(32-51(66)79)61(88)71-47(29-38-16-20-40(77)21-17-38)59(86)68-44(24-26-92-7)57(84)75-53(35(4)5)63(90)73-48(30-39-18-22-41(78)23-19-39)60(87)69-45(55(67)82)31-42-15-12-25-93-42/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,86)(H,69,87)(H,70,89)(H,71,88)(H,72,85)(H,73,90)(H,74,91)(H,75,84)(H,76,83)(H,80,81)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
AuxInfo1/1/N:35,36,37,38,39,40,41,48,1,2,3,4,5,6,15,9,10,7,8,13,14,11,12,49,16,51,50,42,44,43,45,46,47,62,63,64,17,19,18,21,20,22,53,58,52,59,55,54,56,57,23,34,60,61,24,25,30,31,27,26,28,29,32,33,67,65,66,73,68,74,69,71,70,72,76,75,90,89,77,88,91,78,79,84,85,81,80,82,83,86,87,93,92/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)(20,21)(22,23)(80,81)/F:35,36,37,38,39,40,41,48,1,2,3,4,5,6,15,9,10,7,8,13,14,11,12,49,16,51,50,42,44,43,45,46,47,62,63,64,17,19,18,21,20,22,53,58,52,59,55,54,56,57,23,34,60,61,24,25,30,31,27,26,28,29,32,33,67,65,66,73,68,74,69,71,70,72,76,75,90,89,77,91,88,78,79,84,85,81,80,82,83,86,87,93,92/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)(20,21)(22,23)/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;;;d7;s8;d9;s10;s4;d4;d5s6;s7d8;s9d10;s11d12;s13d14;d15;;;;;;;;;;;;;;;;;;;;s17;s18;s19;s22;s23;s34;s35;;;s49;s24s45;s25s42;s26s43;s27s44;s28s46;s29s47;s30s49;s31s50;s32;s33;s36s37s50;s38s39s60;s40s48s61;s23;s24;s53;s26s52;s28s55;s32s54;s31s56;s33s57;s27s58;s29s59;s25s61;s30s60;d23;d24;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;s20;s21;s34;s16s22;s41s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s65;s66;s66;s67;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s89;s90;s91;/rC:19.3319,5.0241,0;18.3813,4.7137,0;19.544,6.0014,0;;17.6352,5.3873,0;18.798,6.6751,0;1.1998,4.5528,0;2.3626,5.8405,0;11.2525,3.3832,0;10.0898,2.0955,0;.4537,5.2264,0;1.6165,6.5142,0;11.9986,2.7095,0;10.8358,1.4218,0;1.0015,0,0;-.3065,.9518,0;17.8398,6.3714,0;2.1504,4.8632,0;10.3019,3.0727,0;.6583,6.2105,0;11.794,1.7254,0;1.3133,.9518,0;9.0946,7.5312,0;3.524,.6157,0;15.6132,8.382,0;4.377,2.8527,0;7.5907,4.1735,0;9.9089,5.4486,0;12.1446,6.9787,0;6.486,3.15,0;10.9415,7.8845,0;5.2829,4.0558,0;13.2493,8.0022,0;14.3712,4.9682,0;15.93,10.9711,0;12.2098,10.7813,0;13.6222,10.8534,0;5.881,6.2104,0;7.2934,6.2824,0;15.3319,8.8165,0;5.9599,-.417,0;17.0976,7.0416,0;2.8926,4.193,0;9.003,4.2455,0;2.2648,1.2595,0;9.8368,6.861,0;13.629,5.6384,0;15.2598,10.2289,0;7.9704,1.8096,0;12.2819,9.3689,0;7.3002,1.0674,0;3.2163,1.5672,0;16.3554,7.7118,0;3.6348,3.5229,0;8.2608,4.9157,0;10.579,6.1908,0;12.8868,6.3085,0;7.2282,2.4798,0;11.6117,8.6267,0;5.953,4.798,0;13.9195,8.7444,0;12.952,10.1112,0;6.6232,5.5402,0;14.5896,9.4867,0;9.3039,8.509,0;2.8538,-.1265,0;17.0255,8.454,0;4.1678,1.8749,0;8.931,5.6579,0;4.305,4.2651,0;11.2492,6.933,0;13.557,7.0507,0;7.8983,3.222,0;12.3539,7.9566,0;14.6617,8.0743,0;6.6952,4.1278,0;8.1431,7.2235,0;4.5018,.4064,0;15.8225,9.3598,0;5.3285,3.1604,0;6.6128,4.3828,0;10.2165,4.4971,0;11.1931,6.671,0;5.5345,2.8423,0;9.9637,8.0938,0;5.5906,3.1043,0;12.2715,8.2115,0;15.3227,5.2759,0;-.0839,6.8807,0;12.5362,1.0553,0;14.1619,3.9903,0;.5008,1.5426,0;6.63,.3252,0;19.703,4.689,0;18.2774,4.2246,0;20.02,6.1546,0;-.2944,-.4041,0;17.1599,5.2321,0;18.9041,7.1637,0;1.0959,4.0637,0;2.8385,5.9936,0;11.3565,3.8723,0;9.6138,1.9423,0;-.0215,5.0712,0;1.7226,7.0028,0;12.4739,2.8648,0;10.7298,.9332,0;1.2949,-.4049,0;-.7821,1.1061,0;15.5589,11.3061,0;16.3011,10.636,0;16.2651,11.3422,0;12.5449,11.1524,0;11.8747,10.4102,0;11.8387,11.1164,0;13.2511,11.1884,0;13.9933,10.5183,0;13.9573,11.2245,0;6.2161,6.5815,0;5.5459,5.8393,0;5.5099,6.5455,0;6.9223,6.6175,0;7.6645,5.9473,0;7.6285,6.6535,0;15.6669,9.1876,0;14.9968,8.4454,0;15.703,8.4814,0;6.331,-.7521,0;5.6248,-.7881,0;5.5888,-.0819,0;16.7625,6.6705,0;17.4327,7.4127,0;2.5576,3.8219,0;3.2277,4.5642,0;8.668,3.8744,0;9.3381,4.6166,0;2.1109,1.7352,0;2.4186,.7837,0;10.1719,7.2321,0;9.5017,6.4899,0;13.2939,5.2673,0;13.9641,6.0095,0;14.8887,10.5639,0;15.6309,9.8938,0;8.3415,1.4746,0;8.3055,2.1807,0;11.9108,9.704,0;12.653,9.0339,0;6.9291,1.4025,0;7.6713,.7323,0;3.0624,2.0429,0;16.0203,7.3407,0;3.2998,3.1518,0;7.8897,5.2508,0;10.9501,5.8558,0;12.5517,5.9374,0;6.8931,2.1087,0;11.2406,8.9618,0;5.5819,5.1331,0;13.5484,9.0795,0;13.3231,9.7761,0;6.9943,5.2051,0;14.2185,9.8217,0;9.7796,8.6629,0;8.9328,8.8441,0;2.3649,-.0219,0;3.0076,-.6023,0;16.8717,8.9297,0;17.5145,8.3493,0;4.5389,1.5398,0;8.7772,6.1337,0;4.1512,4.7408,0;11.7381,6.8284,0;14.0459,6.9461,0;8.3873,3.1174,0;12.8296,8.1104,0;14.557,7.5853,0;7.171,4.2817,0;-.5597,6.7269,0;13.012,1.2091,0;14.533,3.6553,0;
DuplicatesCHEMBL5196271_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196271_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196271_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196271_p0.sdf