CompChem-Database: details for selected entry

CHEMBL5187055_s0_p0 (2528937)

FormulaC73H98N16O17
MW1471.67
InChIKeyBSMJDGKPWBACKY-XZRASFEDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms106
Number_Rings7
Number_Bonds210
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers12
ONatoms33
HB_Donor16
HB_Acceptor17
OpenEye_HB_Donors20
OpenEye_HB_Acceptors17
Lipinski_HB_Donors17
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP-2.25
logP2.9904
PSA522.73
MR396.251
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-709.03787
PM7_Total_Energy_ev-18293.60799
PM7_Electronic_Energy_ev-343312.23318
PM7_Dipole_Debye4.11779
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.734
PM7_LUMO_Energy_ev-0.035
PM7_COSMO_Area_square_ang1076.93
PM7_COSMO_Volue_cubic_ang1850.3
PM7_Electron_Affinity_ev0.035
PM7_Ionization_Energy_ev8.734
PM7_Energy_Gap_ev8.699
PM7_Global_Hardness_ev4.3495
PM7_Global_Softness_ev0.22991148407862974
PM7_Chemical_Potential_ev-4.3845
PM7_Electronigativity_ev4.3845
PM7_Back_Donation_Energy_ev-1.087375
PM7_Electrophilicity_ev2.2098908207839982
OPENEYE_Name(3~{S})-3-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-[4-(p-tolyl)phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-[(2~{S})-2-carbamoylpyrrolidine-1-carbonyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)N)CCCNC(=N)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)N
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(=N)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)N)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)/f/h76,78-86,93H,75,77H2
InChI_3D1S/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)/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:53,54,51,52,1,2,3,59,39,41,40,8,9,60,42,44,43,10,11,12,13,14,15,4,5,6,7,16,17,61,45,46,47,57,56,55,58,63,62,73,20,67,21,23,22,18,19,24,70,65,68,71,64,72,69,48,50,49,37,66,25,31,34,32,35,36,33,27,26,29,28,30,38,80,78,74,79,89,86,84,81,82,83,88,87,85,75,76,77,106,105,103,104,102,90,96,99,97,100,101,98,92,91,94,93,95/E:(1,2)(6,7)(12,13)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/rA:204cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w38;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;s104;s105;s106;/rC:-2.8945,4.6213,0;-2.0291,4.1201,0;-2.8989,5.6213,0;16.4361,18.5994,0;15.5663,20.1006,0;14.7099,17.5993,0;13.8401,19.1005,0;-1.1594,4.624,0;-2.0292,6.1253,0;17.3058,19.1033,0;16.436,20.6045,0;13.8401,17.0953,0;12.9703,18.5965,0;11.0158,6.7956,0;12.517,7.6654,0;11.5197,5.9259,0;13.0209,6.7957,0;15.5707,19.1006,0;14.7054,18.5993,0;17.3102,20.1085,0;-1.155,5.6292,0;12.9659,17.5914,0;11.517,7.661,0;12.5249,5.9215,0;2.9108,.2372,0;1.7243,7.1426,0;7.1679,15.1517,0;10.3701,16.0874,0;.4993,2.5426,0;3.8821,9.6869,0;11.2381,14.8567,0;1.3619,4.776,0;4.5141,11.9962,0;11.3796,9.8928,0;4.635,14.3873,0;11.742,12.2594,0;4.2723,16.5937,0;5.6924,4.5505,0;;4.6439,7.2103,0;8.4178,17.7911,0;1.0015,0,0;3.6479,7.1058,0;7.9171,16.9238,0;-.3065,.9518,0;9.3954,17.5807,0;4.8495,8.1888,0;1.3133,.9518,0;3.2385,8.0199,0;8.5855,16.1779,0;18.1755,20.6098,0;10.8741,13.4901,0;6.0886,10.0496,0;6.3122,11.446,0;12.1007,17.0901,0;.3592,6.5065,0;11.0157,8.5262,0;4.8586,15.7837,0;3.0951,4.0466,0;2.2298,3.5452,0;3.9603,4.5479,0;3.3414,13.6162,0;12.7447,10.5289,0;11.2354,16.5888,0;1.3645,3.0439,0;4.6922,10.2733,0;11.7394,13.9915,0;.8606,5.6412,0;3.9277,12.8062,0;10.5144,9.3915,0;5.445,14.9737,0;12.2433,11.3941,0;5.5022,10.8597,0;5.6939,3.5505,0;.5008,1.5426,0;9.5034,16.5861,0;3.9849,8.6922,0;3.7208,.8236,0;6.5576,5.0519,0;9.6491,8.8902,0;1.7258,6.1426,0;6.2551,15.56,0;11.7367,15.7235,0;.8632,3.9092,0;4.1058,11.0833,0;12.2407,13.1262,0;4.7378,13.3926,0;11.3781,10.8928,0;4.8256,5.0492,0;3.0136,-.7575,0;.8575,7.6412,0;7.2707,14.157,0;10.3717,15.0874,0;-.3675,3.0413,0;2.9693,10.0952,0;10.2381,14.8552,0;2.3619,4.7775,0;5.5088,12.099,0;12.2464,9.3941,0;3.7221,14.7956,0;10.742,12.2579,0;3.2776,16.4909,0;13.0262,5.0562,0;4.6806,17.5066,0;2.755,14.4263,0;13.246,9.6636,0;-3.3271,4.3707,0;-2.0291,3.6201,0;-3.3327,5.87,0;16.4361,18.0994,0;15.1325,20.3493,0;15.1436,17.3505,0;13.84,19.6005,0;-.7267,4.3734,0;-2.0314,6.6253,0;17.7385,18.8527,0;16.4338,21.1045,0;13.8424,16.5953,0;12.5377,18.8472,0;10.5158,6.7956,0;12.7657,8.0992,0;11.2691,5.4932,0;13.5209,6.7979,0;.0518,-.4973,0;-.4893,-.1031,0;4.6443,6.7103,0;5.1413,7.1588,0;7.9612,17.9949,0;8.5732,18.2664,0;1.4904,-.1047,0;.9488,-.4972,0;3.1726,6.9506,0;3.7521,6.6168,0;7.5819,16.5528,0;7.5128,17.218,0;-.7634,.7487,0;-.5571,1.3845,0;9.4479,18.0779,0;9.8954,17.5814,0;5.325,8.0345,0;5.0536,8.6453,0;1.5638,1.3845,0;2.9443,8.4241,0;8.835,15.7446,0;17.9248,21.0424,0;18.4261,20.1771,0;18.6081,20.8604,0;11.1248,13.0575,0;10.4415,13.2395,0;10.6235,13.9228,0;5.6836,9.7564,0;6.4936,10.3428,0;6.3818,9.6446,0;6.6054,11.041,0;6.0191,11.8511,0;6.7173,11.7392,0;12.3513,16.6575,0;11.85,17.5227,0;.1086,6.9391,0;.7919,6.7572,0;10.583,8.2756,0;11.4483,8.7769,0;5.2637,16.0769,0;4.4536,15.4905,0;3.3457,3.6139,0;2.8444,4.4792,0;2.4805,3.1126,0;1.9791,3.9779,0;4.211,4.1153,0;3.7097,4.9805,0;2.9363,13.323,0;3.7464,13.9094,0;13.1773,10.7795,0;12.312,10.2782,0;10.9847,17.0214,0;1.6152,2.6113,0;4.9854,9.8683,0;12.172,14.2421,0;.4279,5.3906,0;3.5227,12.513,0;10.2637,9.8241,0;5.7382,14.5686,0;12.676,11.6448,0;5.209,11.2647,0;5.2613,3.2999,0;3.6694,1.321,0;4.1772,.6194,0;6.991,4.8025,0;6.5569,5.5519,0;9.6499,8.3902,0;9.2157,9.1395,0;2.1592,5.8932,0;6.2037,16.0574,0;12.2367,15.7243,0;.3632,3.9084,0;3.6084,11.0319,0;12.7407,13.127,0;5.1942,13.1884,0;10.9447,11.1422,0;4.8248,5.5492,0;12.7768,4.6228,0;4.3874,17.9116,0;2.2576,14.3749,0;13.746,9.6644,0;
DuplicatesCHEMBL5187055_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187055_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187055_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187055_s0_p0.sdf