CompChem-Database: details for selected entry

CHEMBL5187320_p0 (2529221)

FormulaC88H109N27O29
MW2008.99
InChIKeyVHXWTZXSOZSPOT-YXVZWJHXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms253
Number_Heavy_Atoms144
Number_Rings17
Number_Bonds269
Rotat_Bonds57
Unbranched_Chain4
Chiral_Centers28
ONatoms56
HB_Donor20
HB_Acceptor37
OpenEye_HB_Donors21
OpenEye_HB_Acceptors40
Lipinski_HB_Donors20
Lipinski_HB_Acceptors56
Lipinski_Violations3
XLogP30
XLogP-4.76
logP-1.9117
PSA781.79
MR482.998
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-619.40022
PM7_Total_Energy_ev-25857.532
PM7_Electronic_Energy_ev-391697.40983
PM7_Dipole_Debye17.6067
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.749
PM7_LUMO_Energy_ev-0.956
PM7_COSMO_Area_square_ang1714.53
PM7_COSMO_Volue_cubic_ang2319.45
PM7_Electron_Affinity_ev0.956
PM7_Ionization_Energy_ev8.749
PM7_Energy_Gap_ev7.793
PM7_Global_Hardness_ev3.8965
PM7_Global_Softness_ev0.25664057487488773
PM7_Chemical_Potential_ev-4.8525
PM7_Electronigativity_ev4.8525
PM7_Back_Donation_Energy_ev-0.974125
PM7_Electrophilicity_ev3.0215265302194276
OPENEYE_Name(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{S})-5-[1-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[4-[1-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-[4-[4-[1-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-[4-[4-[1-[(2~{R},3~{R},4~{S},5~{S},6~{S})-5-[4-[(5~{S})-5-[[(2~{R},3~{R},4~{S})-3-acetamido-6-carboxy-4-hydroxy-3,4-dihydro-2~{H}-pyran-2-yl]oxy]heptyl]triazol-1-yl]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-4-yl]-2,5-dihydroxy-phenyl]triazol-1-yl]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]triazol-4-yl]-1-ethyl-pentoxy]-4-amino-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILESc1cc(ccc1c2cn(nn2)C3C(C(C(OC3CO)n4cc(nn4)c5cc(c(cc5O)c6cn(nn6)C7C(C(C(OC7CO)n8cc(nn8)c9ccc(cc9)c1cn(nn1)C1C(C(C(C(O1)CO)n1cc(nn1)CCCCC(CC)OC1C(C(C=C(O1)C(=O)O)N)NC(=O)C)O)O)O)O)O)O)O)c1cn(nn1)C1C(C(C(C(O1)CO)n1cc(nn1)CCCCC(CC)OC1C(C(C=C(O1)C(=O)O)O)NC(=O)C)O)O
Canonical_SMILESCC[C@H](O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CCCCc1nnn(c1)[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)c1ccc(cc1)c1nnn(c1)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)c1cc(O)c(cc1O)c1nnn(c1)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)c1ccc(cc1)c1nnn(c1)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)n1nnc(c1)CCCC[C@@H](O[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)CC
InChI1/C88H109N27O29/c1-5-47(137-87-67(90-39(3)120)51(89)25-61(143-87)85(133)134)13-9-7-11-45-27-108(100-92-45)69-63(35-116)140-82(78(130)73(69)125)113-31-54(96-105-113)43-19-21-44(22-20-43)55-32-114(106-97-55)83-79(131)76(128)72(66(38-119)141-83)111-33-56(98-103-111)49-23-59(123)50(24-58(49)122)57-34-115(107-99-57)84-80(132)75(127)71(65(37-118)142-84)110-29-52(94-102-110)41-15-17-42(18-16-41)53-30-112(104-95-53)81-77(129)74(126)70(64(36-117)139-81)109-28-46(93-101-109)12-8-10-14-48(6-2)138-88-68(91-40(4)121)60(124)26-62(144-88)86(135)136/h15-34,47-48,51,60,63-84,87-88,116-119,122-132H,5-14,35-38,89H2,1-4H3,(H,90,120)(H,91,121)(H,133,134)(H,135,136)/f/h90-91,133,135H
InChI_3D1S/C88H109N27O29/c1-5-47(137-87-67(90-39(3)120)51(89)25-61(143-87)85(133)134)13-9-7-11-45-27-108(100-92-45)69-63(35-116)140-82(78(130)73(69)125)113-31-54(96-105-113)43-19-21-44(22-20-43)55-32-114(106-97-55)83-79(131)76(128)72(66(38-119)141-83)111-33-56(98-103-111)49-23-59(123)50(24-58(49)122)57-34-115(107-99-57)84-80(132)75(127)71(65(37-118)142-84)110-29-52(94-102-110)41-15-17-42(18-16-41)53-30-112(104-95-53)81-77(129)74(126)70(64(36-117)139-81)109-28-46(93-101-109)12-8-10-14-48(6-2)138-88-68(91-40(4)121)60(124)26-62(144-88)86(135)136/h15-34,47-48,51,60,63-84,87-88,116-119,122-132H,5-14,35-38,89H2,1-4H3,(H,90,120)(H,91,121)(H,133,134)(H,135,136)/t47-,48-,51-,60-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,87+,88+/m0/s1
AuxInfo1/1/N:71,72,69,70,79,80,81,82,83,84,73,74,85,86,1,2,3,4,7,8,5,6,9,10,35,36,17,18,11,14,15,13,12,16,78,77,75,76,41,42,19,20,22,21,33,34,87,88,23,24,43,27,30,31,29,28,32,25,26,44,37,38,62,61,59,60,49,50,48,47,45,46,54,53,51,52,57,58,56,55,65,66,64,63,39,40,67,68,113,114,115,95,96,89,92,93,91,90,94,103,104,97,98,100,101,99,102,108,107,105,106,110,111,109,112,142,141,139,140,118,119,126,127,130,134,133,131,132,137,138,136,135,116,128,117,129,143,144,124,125,123,122,120,121/E:(15,16)(17,18)(19,20)(21,22)(133,134)(135,136)/F:71,72,69,70,79,80,81,82,83,84,73,74,85,86,1,2,3,4,7,8,5,6,9,10,35,36,17,18,11,14,15,13,12,16,78,77,75,76,41,42,19,20,22,21,33,34,87,88,23,24,43,27,30,31,29,28,32,25,26,44,37,38,62,61,59,60,49,50,48,47,45,46,54,53,51,52,57,58,56,55,65,66,64,63,39,40,67,68,113,114,115,95,96,89,92,93,91,90,94,103,104,97,98,100,101,99,102,108,107,105,106,110,111,109,112,142,141,139,140,118,119,126,127,130,134,133,131,132,137,138,136,135,128,116,129,117,143,144,124,125,123,122,120,121/E:(15,16)(17,18)(19,20)(21,22)/rA:253cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;;;;;;;;s1d2;s3d4;s5d6;s7d8;d9;s10;d10s23;s9d24;d11s19;d12s23;d13s21;d14s20;d15s22;d16s24;d17;d18;;;d35;d36;s37;s38;;;s35;s36;;;;;s43;s44;s45;s46;s47;s48;s51;s52;s53;s54;s45;s46;s47;s48;s55;s56;s57;s58;s49;s50;s41;s42;;;s33;s34;s59;s60;s61;s62;s71;s72;s73;s74;s81;s82;s83;s84;s79s85;s80s86;s27;s28;s29;s30;s31;s32;s33;s34;d89;d90;d91;d92;d93;d94;d95;d96;s11s45s97;s12s46s98;s18s47s104;s17s48s103;s13s64s99;s14s65s100;s15s66s101;s16s63s102;s43;s41s49;s42s50;d39;d40;d41;d42;s37s67;s38s68;s59s63;s60s64;s61s65;s62s66;s25;s26;s39;s40;s44;s51;s52;s53;s54;s55;s56;s57;s58;s75;s76;s77;s78;s67s87;s68s88;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s35;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s69;s69;s70;s70;s70;s71;s71;s71;s72;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s79;s80;s80;s81;s81;s82;s82;s83;s83;s84;s84;s85;s85;s86;s86;s87;s88;s113;s113;s114;s115;s126;s127;s128;s129;s130;s131;s132;s133;s134;s135;s136;s137;s138;s139;s140;s141;s142;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;3.5704,17.2319,0;2.1667,16.2122,0;2.9795,18.0452,0;1.5759,17.0254,0;3.3996,8.1962,0;4.1993,6.3575,0;;4.6985,9.8381,0;3.4409,14.5591,0;-1.7485,-5.145,0;1.6993,19.7064,0;2.9081,4.7143,0;-1.1747,24.4416,0;-.4734,-10.6199,0;-.2823,-1.76,0;-1.4662,-3.3849,0;3.1609,16.3195,0;1.9793,17.946,0;4.3981,8.081,0;3.2007,6.4727,0;4.7929,7.1622,0;2.7958,7.3926,0;.3065,-.9518,0;4.9953,8.8832,0;3.7487,15.5105,0;-2.055,-4.1932,0;1.3915,18.7551,0;2.6072,5.6679,0;-.8613,25.3912,0;-.7826,-11.5708,0;-7.4015,28.4283,0;-1.4703,-16.6615,0;-6.8377,29.2606,0;-.9102,-15.8268,0;-7.277,30.1589,0;-1.3534,-14.9304,0;-4.2668,25.744,0;1.6762,-19.332,0;-6.9622,27.5299,0;-1.0271,-17.558,0;.8058,1.5908,0;5.5206,11.4205,0;-1.2714,-8.2769,0;-.3804,22.845,0;-5.965,27.4553,0;-.0296,-17.6282,0;1.791,1.4196,0;4.5341,11.2564,0;-2.2572,-8.4453,0;.6061,23.0091,0;2.4364,2.1835,0;3.8943,12.025,0;-2.9004,-7.6795,0;1.2459,22.2405,0;.4624,2.5355,0;5.8708,12.3627,0;-.9253,-7.3331,0;-.7306,21.9028,0;2.093,3.1283,0;4.2445,12.9672,0;-2.5543,-6.7358,0;.8957,21.2983,0;-5.4012,28.2875,0;.5305,-16.7935,0;-3.3544,25.3346,0;2.5903,-19.7374,0;-4.9423,31.0785,0;3.3234,-17.2401,0;-1.4443,26.2036,0;-.196,-12.3807,0;-.6672,3.8721,0;7.01,13.6912,0;.208,-5.9997,0;-1.8698,20.5744,0;-4.3593,30.266,0;2.7369,-16.4302,0;-2.0273,27.0161,0;.3906,-13.1906,0;-2.6103,27.8286,0;.9772,-14.0005,0;-3.1933,28.6411,0;1.5637,-14.8104,0;-3.7763,29.4535,0;2.1503,-15.6203,0;1.308,-.9518,0;5.9967,8.8729,0;4.7502,15.5092,0;-3.0565,-4.1932,0;.39,18.7564,0;1.6057,5.6738,0;.1402,25.3839,0;-1.784,-11.568,0;1.6198,0,0;6.3183,9.8215,0;5.0607,14.5569,0;-3.3683,-5.145,0;.0795,19.7086,0;1.2883,4.7238,0;.4451,24.4299,0;-2.0932,-10.6154,0;.8073,.5908,0;5.5119,10.4206,0;-1.279,-10.0268,0;-.3716,23.845,0;4.2474,13.9672,0;-2.5558,-5.7358,0;.8928,20.2983,0;2.0973,4.1283,0;-8.6449,27.0492,0;-4.3684,26.7388,0;1.5702,-18.3376,0;-6.7186,30.9885,0;-.7987,-14.0983,0;-5.0775,25.1586,0;.868,-19.921,0;-5.8347,29.1944,0;.093,-15.8885,0;1.1042,3.309,0;5.2346,13.1409,0;-1.565,-6.5578,0;-.0943,21.1247,0;5.7864,7.0476,0;1.8024,7.5072,0;-8.2746,30.2277,0;-2.3514,-14.866,0;-.8416,-19.2981,0;3.3054,.5425,0;3.0135,10.3903,0;-3.774,-9.3181,0;2.1267,23.8753,0;3.9531,3.0565,0;2.3839,12.9089,0;-4.4146,-6.8024,0;2.7563,21.3567,0;-1.3127,4.6359,0;7.661,14.4503,0;.8556,-5.2377,0;-2.5208,19.8153,0;-4.5888,28.8705,0;1.3404,-16.2069,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;4.0677,17.2834,0;1.964,15.7551,0;3.1843,18.5013,0;1.0788,16.9717,0;3.2022,8.6556,0;4.3987,5.8989,0;-.4756,.1543,0;4.2246,9.9973,0;2.9651,14.4054,0;-1.2729,-5.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DuplicatesCHEMBL5187320_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187320_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187320_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187320_p0.sdf