CompChem-Database: details for selected entry

CHEMBL5198165_s0_p0_t0 (2541076)

FormulaC53H89N21O17
MW1292.42
InChIKeyWWJIQNPAYVURKQ-LCBWCRQFNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds183
Rotat_Bonds56
Unbranched_Chain6
Chiral_Centers13
ONatoms38
HB_Donor21
HB_Acceptor18
OpenEye_HB_Donors27
OpenEye_HB_Acceptors22
Lipinski_HB_Donors21
Lipinski_HB_Acceptors38
Lipinski_Violations3
XLogP30
XLogP-8.19
logP0.0557
PSA641.76
MR319.454
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-758.54788
PM7_Total_Energy_ev-16646.85975
PM7_Electronic_Energy_ev-290958.78689
PM7_Dipole_Debye5.64118
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.903
PM7_LUMO_Energy_ev-0.382
PM7_COSMO_Area_square_ang969.58
PM7_COSMO_Volue_cubic_ang1576.62
PM7_Electron_Affinity_ev0.382
PM7_Ionization_Energy_ev8.903
PM7_Energy_Gap_ev8.521
PM7_Global_Hardness_ev4.2605
PM7_Global_Softness_ev0.23471423541837813
PM7_Chemical_Potential_ev-4.6425
PM7_Electronigativity_ev4.6425
PM7_Back_Donation_Energy_ev-1.065125
PM7_Electrophilicity_ev2.529375220044596
OPENEYE_Name(2~{R})-4-[[(5~{S})-6-[[(1~{S})-5-amino-1-[[(1~{S})-4-amino-1-[[(1~{R},2~{R})-1-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]amino]-5-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]amino]-6-oxo-hexyl]amino]-2-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-4-oxo-butanoic acid
SMILESc1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(C(=O)O)CC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C)C(C)O)CCC(=O)N)CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)N)O)O)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCNC(=N)N)CCCCNC(=O)C[C@H](C(=O)O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N
InChI1/C53H89N21O17/c1-25(55)44(82)69-30(14-11-21-63-53(59)60)47(85)71-29(45(83)70-28(12-6-8-18-54)46(84)72-31(16-17-33(56)76)48(86)73-36(27(3)75)49(87)67-26(2)42(58)81)13-7-10-19-61-35(78)22-32(52(89)90)68-34(77)15-5-4-9-20-62-50(88)40-38(79)39(80)51(91-40)74-24-66-37-41(57)64-23-65-43(37)74/h23-32,36,38-40,51,75,79-80H,4-22,54-55H2,1-3H3,(H20,56,57,58,59,60,61,62,63,64,65,67,68,69,70,71,72,73,76,77,78,81,82,83,84,85,86,87,88,89,90)/f/h59,61-63,67-73,89H,56-58,60H2
InChI_3D1S/C53H90N21O17/c1-25(55)44(82)69-30(14-11-21-63-53(59)60)47(85)71-29(45(83)70-28(12-6-8-18-54)46(84)72-31(16-17-33(56)76)48(86)73-36(27(3)75)49(87)67-26(2)42(58)81)13-7-10-19-61-35(78)22-32(52(89)90)68-34(77)15-5-4-9-20-62-50(88)40-38(79)39(80)51(91-40)74-24-66-37-41(57)64-23-65-43(37)74/h23-32,36,38-40,51,75,79-80H,4-22,54-55,57H2,1-3H3,(H2,56,76)(H2,58,81)(H,61,78)(H,62,88)(H,64,65)(H,67,87)(H,68,77)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,86)(H,89,90)(H4,59,60,63)/t25-,26-,27+,28-,29-,30-,31-,32+,36+,38-,39+,40-,51+/m0/s1
AuxInfo1/6/N:24,23,25,31,30,32,33,35,34,36,37,38,39,40,28,29,26,41,43,42,44,27,1,2,46,45,53,48,49,50,47,52,7,9,8,51,3,20,21,19,4,10,5,11,14,13,15,12,16,6,22,17,18,63,64,60,59,61,57,62,66,65,74,54,55,56,67,73,69,70,71,68,72,58,91,76,78,77,89,90,79,80,83,82,84,81,85,75,86,88,87/E:(59,60)(89,90)/F:24,23,25,31,30,32,33,35,34,36,37,38,39,40,28,29,26,41,43,42,44,27,1,2,46,45,53,48,49,50,47,52,7,9,8,51,3,20,21,19,4,10,5,11,14,13,15,12,16,6,22,17,18,63,64,60,59,61,57,62,66,65,74,54,55,56,67,73,69,70,71,68,72,58,91,76,78,77,89,90,79,80,83,82,84,81,85,75,88,86,87/rA:180cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNNN+NNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;;;;;;;;;s6;s19;s20;s21;;;;s7;s8;s9;s26;s28;s30;;;s31;s32;s33;;s32;s33;s37;s35;s34;s36;s37;s10s23;s11s24;s12s29;s13s38;s14s39;s15s40;s16;s17s27;s25s51;s1s4;d1s5;d2s3;w18;s2d5s22;s4;s7;s10;s18;s41;s46;s6s42;s8s43;s16s45;s13s47;s11s50;s14s48;s15s49;s12s51;s9s52;s18s44;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s19s22;s17;s20;s21;s53;s1;s2;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s57;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s88;s89;s90;s91;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;.7435,-4.9334,0;-13.1975,-2.6536,0;-5.2753,-11.3911,0;-2.0863,-10.8488,0;-5.1522,-1.7252,0;-10.6754,-12.2673,0;-10.0353,-2.6283,0;-9.9831,-5.2735,0;-9.931,-7.9187,0;-11.5263,-10.0294,0;-7.7975,-1.7774,0;-3.6816,-12.9595,0;-16.3825,-10.4156,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-5.7948,-.4654,0;-8.773,-12.8845,0;-9.3912,-.2089,0;-12.2463,-2.9622,0;-4.3241,-11.6997,0;-1.7777,-9.8976,0;-11.2952,-3.2708,0;-1.469,-8.9465,0;-1.1604,-7.9953,0;-12.1941,-5.6074,0;-8.3372,-9.4872,0;-.8518,-7.0441,0;-13.1453,-5.2988,0;-7.386,-9.7958,0;-13.7373,-10.3634,0;-11.243,-5.9161,0;-9.2884,-9.1785,0;-12.7861,-10.672,0;-14.0965,-4.9902,0;-.5432,-6.0929,0;-6.4348,-10.1044,0;-14.6884,-10.0547,0;-6.1034,-1.4166,0;-9.7242,-12.5759,0;-10.344,-3.5794,0;-10.2918,-6.2247,0;-10.2396,-8.8699,0;-11.8349,-10.9806,0;-8.7487,-1.4688,0;-3.373,-12.0083,0;-9.6998,-1.1601,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;-16.1742,-11.3936,0;1.8258,-1.8263,0;0,1,0;-13.4058,-1.6755,0;-4.9439,-2.7032,0;-17.3337,-10.1069,0;-15.0477,-4.6816,0;-10.0328,-13.5271,0;-.2345,-5.1417,0;-5.4837,-10.413,0;-7.0546,-1.1079,0;-10.6526,-4.5306,0;-10.8837,-11.2892,0;-10.6004,-7.1759,0;-10.5482,-9.8211,0;-9.0573,-2.4199,0;-3.0643,-11.0571,0;-15.6396,-9.7461,0;1.413,-5.6763,0;-13.9404,-3.323,0;-6.0182,-12.0605,0;-1.4168,-11.5917,0;-4.4094,-1.0557,0;-11.4182,-12.9367,0;-10.7048,-1.8854,0;-9.0051,-5.0652,0;-8.9529,-7.7104,0;-12.1957,-9.2865,0;-7.5892,-2.7554,0;-3.0121,-13.7024,0;1.1523,-2.9869,0;-4.6596,-13.1678,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-10.651,-.8515,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-5.3192,-.6197,0;-6.2704,-.3111,0;-5.6405,.0102,0;-8.9273,-13.3601,0;-8.6187,-12.4089,0;-8.2974,-13.0388,0;-9.8668,-.0546,0;-8.9156,-.3633,0;-9.2369,.2666,0;-12.092,-2.4866,0;-12.4006,-3.4378,0;-4.1698,-11.2241,0;-4.4785,-12.1753,0;-1.3021,-10.052,0;-2.2533,-9.7433,0;-11.4495,-3.7464,0;-11.1408,-2.7952,0;-.9934,-9.1008,0;-1.9446,-8.7921,0;-.6848,-8.1496,0;-1.636,-7.841,0;-12.3485,-6.083,0;-12.0398,-5.1318,0;-8.4915,-9.9628,0;-8.1829,-9.0116,0;-.3762,-7.1984,0;-1.3274,-6.8898,0;-12.991,-4.8232,0;-13.2996,-5.7744,0;-7.5403,-10.2714,0;-7.2317,-9.3202,0;-13.8916,-10.839,0;-13.5829,-9.8878,0;-11.3973,-6.3916,0;-11.0886,-5.4405,0;-9.1341,-8.7029,0;-9.4427,-9.6541,0;-12.6318,-10.1964,0;-12.9404,-11.1476,0;-13.9422,-4.5146,0;-14.2508,-5.4658,0;-.0676,-6.2472,0;-1.0188,-5.9386,0;-6.5891,-10.58,0;-6.2805,-9.6288,0;-14.8427,-10.5303,0;-14.5341,-9.5791,0;-6.2577,-1.8922,0;-9.5699,-12.1003,0;-9.8684,-3.7338,0;-9.8162,-6.379,0;-10.7152,-8.7156,0;-11.9892,-11.4562,0;-8.5943,-.9932,0;-2.8974,-12.1626,0;-9.8542,-1.6357,0;-15.6986,-11.5479,0;-.433,1.25,0;.433,1.25,0;-13.0344,-1.3408,0;-13.8814,-1.5212,0;-5.3154,-3.038,0;-4.4683,-2.8576,0;-17.7051,-10.4416,0;-17.4378,-9.6179,0;-15.1519,-4.1925,0;-15.4191,-5.0163,0;-10.5218,-13.6313,0;-9.6981,-13.8985,0;-.5693,-4.7703,0;-5.1122,-10.0783,0;-7.1588,-.6189,0;-11.1416,-4.6348,0;-10.5123,-10.9545,0;-11.0894,-7.28,0;-10.2135,-10.1925,0;-8.7226,-2.7914,0;-3.3991,-10.6857,0;-15.7438,-9.2571,0;-4.814,-13.6434,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-10.7552,-.3625,0;
DuplicatesCHEMBL5198165_s0_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p0_t0.sdf