CompChem-Database: details for selected entry

CHEMBL5187055_s0_p7 (2528938)

FormulaC73H99N16O17
MW1472.68
InChIKeyBSMJDGKPWBACKY-UGDNMWIHNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms206
Number_Heavy_Atoms106
Number_Rings7
Number_Bonds212
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers12
ONatoms33
HB_Donor16
HB_Acceptor17
OpenEye_HB_Donors21
OpenEye_HB_Acceptors16
Lipinski_HB_Donors16
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-1.54
logP1.7875
PSA526.52
MR398.471
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-601.14995
PM7_Total_Energy_ev-18301.55384
PM7_Electronic_Energy_ev-350176.24062
PM7_Dipole_Debye27.5245
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.288
PM7_LUMO_Energy_ev-2.921
PM7_COSMO_Area_square_ang1039.45
PM7_COSMO_Volue_cubic_ang1809.22
PM7_Electron_Affinity_ev2.921
PM7_Ionization_Energy_ev10.288
PM7_Energy_Gap_ev7.367
PM7_Global_Hardness_ev3.6835
PM7_Global_Softness_ev0.27148092846477534
PM7_Chemical_Potential_ev-6.6045
PM7_Electronigativity_ev6.6045
PM7_Back_Donation_Energy_ev-0.920875
PM7_Electrophilicity_ev5.920920354282612
OPENEYE_Name(3~{S})-4-[[(1~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-3-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-[4-(p-tolyl)phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)N)CCCNC(=[NH2+])N)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)c6ccc(cc6)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(Cc7ccc(cc7)O)[NH3+]
Canonical_SMILESOC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CCCNC(=[NH2])N)Cc1ccccc1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CO)C)Cc1ccc(cc1)c1ccc(cc1)C)CC(=O)O
InChI1/C73H98N16O17/c1-40(2)60(72(106)89-33-11-17-58(89)69(103)81-51(35-43-12-6-5-7-13-43)64(98)80-50(14-8-30-78-73(76)77)70(104)87-31-9-15-56(87)61(75)95)86-67(101)55(39-91)85-65(99)52(37-59(93)94)82-68(102)57-16-10-32-88(57)71(105)53(36-45-20-26-47(27-21-45)46-24-18-41(3)19-25-46)83-62(96)42(4)79-66(100)54(38-90)84-63(97)49(74)34-44-22-28-48(92)29-23-44/h5-7,12-13,18-29,40,42,49-58,60,90-92H,8-11,14-17,30-39,74H2,1-4H3,(H2,75,95)(H,79,100)(H,80,98)(H,81,103)(H,82,102)(H,83,96)(H,84,97)(H,85,99)(H,86,101)(H,93,94)(H4,76,77,78)/p+1/fC73H99N16O17/h74,78-86H,75-77H2/q+1
InChI_3D1S/C73H99N16O17/c1-40(2)60(72(106)89-33-11-17-58(89)69(103)81-51(35-43-12-6-5-7-13-43)64(98)80-50(14-8-30-78-73(76)77)70(104)87-31-9-15-56(87)61(75)95)86-67(101)55(39-91)85-65(99)52(37-59(93)94)82-68(102)57-16-10-32-88(57)71(105)53(36-45-20-26-47(27-21-45)46-24-18-41(3)19-25-46)83-62(96)42(4)79-66(100)54(38-90)84-63(97)49(74)34-44-22-28-48(92)29-23-44/h5-7,12-13,18-29,40,42,49-58,60,78,90-92H,8-11,14-17,30-39,74,76-77H2,1-4H3,(H2,75,95)(H,79,100)(H,80,98)(H,81,103)(H,82,102)(H,83,96)(H,84,97)(H,85,99)(H,86,101)(H,93,94)/p+1/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,60-/m0/s1
AuxInfo1/1/N:53,54,51,52,1,2,3,59,39,41,40,8,9,60,42,44,43,10,11,12,13,14,15,4,5,6,7,16,17,61,45,46,47,57,56,55,58,63,62,73,20,67,21,23,22,18,19,24,70,65,68,71,64,72,69,48,50,49,37,66,25,31,34,32,35,36,33,27,26,29,28,30,38,80,78,74,79,89,86,84,81,82,83,88,87,85,75,76,77,106,105,103,102,104,90,96,99,97,100,101,98,92,91,94,93,95/E:(1,2)(6,7)(12,13)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(76,77)(93,94)/F:m/E:m/rA:205cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNN+NNNNNNNNNOOOOOOOOOOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;;;d14;s15;s4d5;s6d7s18;s10d11;d8s9;s12d13;s14d15;s16d17;;;;;;;;;;;;;;;;;;s39;s40;s41;s39;s41;s40;s25s42;s26s43;s27s44;s20;;;;s22;s21;s23;s37;;s59;s59;;;s28s55;s29s60;s30;s31s52;s32s56;s33s62;s34s57;s35s58;s36s63;s53s54s66;d38;s29s45s48;s28s46s50;s30s47s49;s25;s38;s70;s26s68;s27s71;s31s64;s32s65;s33s66;s36s67;s35s69;s34s72;s38s61;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;s24;s37;s62;s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s78;s78;s79;s79;s80;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s103;s105;s106;s74;s80;/rC:-1.1321,8.2684,0;-1.1335,7.2684,0;-.2683,8.7722,0;21.2062,3.9216,0;20.0557,2.6229,0;18.5624,3.9459,0;19.7129,5.2445,0;-.2622,6.7671,0;.603,8.271,0;21.9586,3.255,0;20.8081,1.9564,0;17.81,4.6124,0;18.9605,5.9111,0;14.4466,14.2226,0;13.148,15.3731,0;15.1132,14.975,0;13.8145,16.1255,0;20.2586,3.6022,0;19.51,4.2653,0;21.7634,2.269,0;.6105,7.2659,0;18.0052,5.5984,0;13.4674,14.4255,0;14.8005,15.9303,0;2.2261,.5435,0;3.3607,5.529,0;11.8902,3.5144,0;15.3691,5.2618,0;.4981,3.2926,0;4.8014,2.619,0;15.4837,7.6533,0;1.13,4.6596,0;7.1922,2.7472,0;12.8897,12.2653,0;9.4995,3.3862,0;14.1867,9.9593,0;11.935,1.6345,0;-3.8373,6.786,0;;5.6305,5.8442,0;12.2444,6.4133,0;1.0015,0,0;4.6341,5.9457,0;12.0426,5.4323,0;-.3065,.9518,0;13.2385,6.5217,0;5.839,4.8663,0;1.3133,.9518,0;4.2275,5.0304,0;12.912,4.9351,0;22.5119,1.6059,0;15.3983,9.0649,0;5.8412,.6394,0;4.4455,.4115,0;16.6953,6.7589,0;2.1274,6.3932,0;12.8043,13.677,0;11.1231,2.2184,0;-2.1022,4.7886,0;-1.2355,4.2899,0;-2.969,5.2873,0;8.36,4.3709,0;14.1013,11.3709,0;16.0322,6.0104,0;-.3687,3.7913,0;5.6133,2.0351,0;14.7352,8.3164,0;1.6287,5.5264,0;7.7761,3.559,0;12.1412,12.9284,0;10.3113,2.8023,0;13.4382,10.6224,0;5.0294,1.2233,0;-2.9721,7.2873,0;.5008,1.5426,0;13.6545,5.6119,0;4.976,4.3603,0;2.3289,-.4512,0;-4.7041,7.2847,0;11.4781,12.1799,0;2.4955,5.0277,0;10.8952,3.6142,0;15.2837,6.6735,0;.13,4.6581,0;6.1972,2.847,0;13.9867,8.9795,0;8.5879,2.9751,0;12.6897,11.2855,0;-3.8358,5.786,0;3.0362,1.1299,0;3.3592,6.529,0;12.3013,2.6028,0;15.6858,4.3133,0;1.3634,3.7939,0;3.8898,2.2079,0;16.4322,7.9699,0;1.6313,3.7943,0;7.6033,1.8356,0;13.8382,12.582,0;9.5992,4.3813,0;15.1352,10.276,0;11.8352,.6395,0;15.4637,16.6788,0;12.8465,2.0457,0;8.9439,5.1827,0;14.7644,12.1194,0;-1.5655,8.5177,0;-1.5665,7.0183,0;-.2698,9.2722,0;21.3055,4.4117,0;19.5812,2.4653,0;18.4631,3.4558,0;20.1874,5.4022,0;-.2629,6.2671,0;1.0349,8.5229,0;22.4324,3.4148,0;20.7066,1.4668,0;17.3362,4.4527,0;19.062,6.4007,0;14.6043,13.7481,0;12.6579,15.4724,0;15.6028,14.8736,0;13.6548,16.5993,0;.0518,-.4973,0;-.4893,-.1031,0;5.6293,6.3442,0;6.1276,5.8973,0;11.7469,6.4627,0;12.242,6.9133,0;1.4904,-.1047,0;.9488,-.4972,0;4.1583,6.0994,0;4.7369,6.435,0;11.8415,4.9745,0;11.5662,5.5841,0;-.7634,.7487,0;-.5571,1.3845,0;13.1316,7.0101,0;13.7127,6.68,0;6.3141,5.0221,0;6.0445,4.4105,0;1.5638,1.3845,0;3.9345,4.6252,0;13.2854,4.6026,0;22.8434,1.9802,0;22.1803,1.2317,0;22.8861,1.2744,0;15.0241,9.3965,0;15.7726,8.7333,0;15.7299,9.4392,0;5.5492,.2335,0;6.1331,1.0453,0;6.2471,.3475,0;4.0395,.7034,0;4.8514,.1195,0;4.1535,.0056,0;16.3211,7.0904,0;17.0269,7.1331,0;2.3767,6.8266,0;2.5608,6.1438,0;13.1785,13.3454,0;12.43,14.0085,0;10.8312,1.8125,0;11.4151,2.6244,0;-1.8529,5.222,0;-2.3516,4.3552,0;-1.4848,3.8566,0;-.9861,4.7233,0;-2.7197,5.7207,0;-3.2184,4.8539,0;7.9541,4.6628,0;8.7659,4.0789,0;14.4756,11.0394,0;13.727,11.7025,0;16.4065,5.6788,0;-.618,3.3579,0;6.0192,1.7432,0;14.4036,7.9421,0;1.1953,5.7757,0;7.3702,3.851,0;11.7669,13.26,0;10.0194,2.3964,0;13.1066,10.2482,0;4.6234,1.5153,0;-2.5387,7.038,0;1.9239,-.7444,0;2.7854,-.6554,0;-4.7049,7.7847,0;-5.1368,7.034,0;11.8523,11.8484,0;11.1038,12.5115,0;2.4962,4.5277,0;10.6897,4.07,0;14.8094,6.5151,0;-.1206,5.0907,0;5.9916,3.3027,0;13.5124,8.8212,0;8.538,2.4776,0;12.2154,11.1272,0;-4.2684,5.5353,0;15.9536,16.5788,0;8.7383,5.6385,0;15.2543,12.0194,0;-2.9729,7.7873,0;11.1465,11.8057,0;
DuplicatesCHEMBL5187055_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187055_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187055_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187055_s0_p7.sdf