CompChem-Database: details for selected entry

ChEBI28067_s0 (8003)

FormulaC53H92N2O27P2
MW1251.25
InChIKeyLXNPFZYOWOXRQK-DZMZBXFMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms84
Number_Rings4
Number_Bonds179
Rotat_Bonds47
Unbranched_Chain3
Chiral_Centers21
ONatoms29
HB_Donor15
HB_Acceptor17
OpenEye_HB_Donors15
OpenEye_HB_Acceptors22
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-2.03
logP0.531
PSA467.25
MR295.817
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1317.28171
PM7_Total_Energy_ev-16454.08179
PM7_Electronic_Energy_ev-261264.68662
PM7_Dipole_Debye13.70192
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.139
PM7_LUMO_Energy_ev-0.839
PM7_COSMO_Area_square_ang962.38
PM7_COSMO_Volue_cubic_ang1513.11
PM7_Electron_Affinity_ev0.839
PM7_Ionization_Energy_ev9.139
PM7_Energy_Gap_ev8.3
PM7_Global_Hardness_ev4.15
PM7_Global_Softness_ev0.24096385542168675
PM7_Chemical_Potential_ev-4.989
PM7_Electronigativity_ev4.989
PM7_Back_Donation_Energy_ev-1.0375
PM7_Electrophilicity_ev2.9988097590361447
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy-[(3~{S},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OCC[C@H](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C
InChI1/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/f/h54-55,69,71H
InChI_3D1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/b28-15+,29-17+,30-19+/t31-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47+,48+,49-,50-,51+,52+,53-/m0/s1
AuxInfo1/1/N:31,32,33,34,35,38,36,37,39,40,41,42,1,43,2,44,3,45,4,50,51,52,46,47,48,49,5,6,7,8,53,9,10,23,24,25,26,11,12,17,18,13,14,15,21,22,20,19,16,27,28,29,30,54,55,71,72,73,74,56,57,67,68,64,65,66,69,70,59,76,58,75,81,60,61,62,63,78,79,77,80,82,84,83/E:(1,2)(69,70)(71,72)/F:31,32,33,34,35,38,36,37,39,40,41,42,1,43,2,44,3,45,4,50,51,52,46,47,48,49,5,6,7,8,53,9,10,23,24,25,26,11,12,17,18,13,14,15,21,22,20,19,16,27,28,29,30,54,55,71,72,73,74,56,57,67,68,64,65,66,69,70,76,59,75,58,81,60,61,62,63,78,79,77,80,82,84,83/E:(1,2)/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;;;s11;s12;;;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s11;s12;s21;s22;s5;s5;s6;s7;s8;s9;s10;;s1;s2;s3;s4;s6s39;s7s40;s8s41;s23;s24;s25;s26;s42;;s51;s38s50s51;s9s11;s10s12;d9;d10;;;s23s29;s24s30;s25s27;s26s28;s13;s14;s15;s17;s18;s21;s22;s46;s47;s48;s49;;;s16s29;s20s27;s19s30;s28;s52;;d58s75s80s82;d59s76s81s82;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;/rC:-9.1704,21.1362,0;-7.6936,17.8469,0;-7.9211,14.2486,0;-8.1485,10.6502,0;-10.1117,21.4736,0;-8.635,18.1843,0;-7.1582,14.8951,0;-7.3856,11.2967,0;-.8186,-1.9129,0;-6.1459,-.6794,0;-.8675,.4975,0;-4.5714,1.1464,0;;-3.7025,.6515,0;7.1053,5.0715,0;5.3113,.9776,0;7.9757,4.5791,0;5.3172,-.0224,0;.8675,.4975,0;-2.8364,1.1515,0;6.2407,4.5688,0;4.4452,1.4776,0;7.9817,3.574,0;4.4481,-.5276,0;.8675,1.5027,0;-2.8394,2.1567,0;-.8675,1.5027,0;-4.5744,2.1516,0;6.2467,3.5637,0;3.5762,.9724,0;-10.8746,20.827,0;-10.2902,22.4575,0;-9.3978,17.5378,0;-6.2168,14.5577,0;-6.4443,10.9593,0;-1.1588,-2.8533,0;-6.4833,-1.6207,0;-8.597,7.5199,0;-8.9919,20.1522,0;-7.5151,16.863,0;-7.7426,13.2646,0;-7.97,9.6662,0;-8.8134,19.1683,0;-7.3366,15.879,0;-7.5641,12.2807,0;8.5964,1.9355,0;3.3325,-1.8759,0;1.4725,3.1448,0;-2.2392,3.8006,0;-7.7916,8.6823,0;-7.4346,6.7144,0;-7.2562,5.7305,0;-7.6131,7.6984,0;-1.4629,-1.1481,0;-5.1619,-.5009,0;.1659,-1.7374,0;-6.7924,.0835,0;-6.3638,.8107,0;-5.9153,3.9411,0;7.1172,3.0611,0;3.5732,-.0327,0;0,2.0104,0;-3.7084,2.6619,0;1.1236,-1.3417,0;-3.0582,-.1133,0;5.9737,6.4065,0;8.5613,6.2283,0;7.0391,.2899,0;4.5188,4.2564,0;3.3177,2.8159,0;8.9477,.9992,0;2.695,-2.6463,0;1.8182,4.0831,0;-1.8962,4.7399,0;-7.5262,1.6162,0;-7.8832,3.5841,0;5.9065,2.6233,0;-1.852,1.3271,0;2.5912,.7997,0;-5.5583,1.9732,0;-7.0777,4.7465,0;-6.7207,2.7786,0;-6.5423,1.7947,0;-6.8992,3.7626,0;-8.7889,21.4594,0;-7.3122,18.1702,0;-8.3917,14.4173,0;-8.6192,10.8189,0;-1.36,.5838,0;-5.0642,1.2313,0;-.321,-.3833,0;-4.0224,.2672,0;7.424,5.4567,0;5.804,.8927,0;8.4687,4.4957,0;5.49,-.4915,0;1.0376,.0273,0;-2.6649,.6819,0;6.0678,5.038,0;4.7662,1.8609,0;8.4734,3.6647,0;4.7714,-.909,0;1.3597,1.4149,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-4.7486,2.6203,0;5.7539,3.6485,0;3.4047,1.4421,0;-10.5513,20.4456,0;-11.1979,21.2085,0;-11.2561,20.5038,0;-10.7822,22.3683,0;-9.7982,22.5468,0;-10.3794,22.9495,0;-9.0746,17.1564,0;-9.7211,17.9192,0;-9.7793,17.2145,0;-6.3855,14.087,0;-6.0481,15.0284,0;-5.7461,14.389,0;-6.613,10.4886,0;-6.2756,11.43,0;-5.9736,10.7906,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.954,-1.452,0;-6.0127,-1.7894,0;-6.6521,-2.0914,0;-8.5078,7.0279,0;-8.6863,8.0119,0;-9.089,7.4306,0;-8.4999,20.2415,0;-9.4839,20.063,0;-8.0071,16.7737,0;-7.0231,16.9522,0;-8.2346,13.1754,0;-7.2506,13.3539,0;-7.4781,9.7555,0;-8.462,9.577,0;-9.3054,19.079,0;-8.3215,19.2575,0;-6.8447,15.9683,0;-7.8286,15.7898,0;-7.0721,12.3699,0;-8.0561,12.1914,0;9.0645,2.1111,0;8.1283,1.7598,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7089,3.9721,0;-1.7695,3.6291,0;-7.2996,8.7715,0;-8.2835,8.5931,0;-6.9427,6.8036,0;-7.9266,6.6252,0;-6.7642,5.8197,0;-7.7481,5.6412,0;-7.1211,7.7876,0;-1.9551,-1.2359,0;-4.8387,-.8824,0;1.6161,-1.2553,0;-3.2283,-.5835,0;6.1424,6.8772,0;9.053,6.319,0;7.3623,-.0915,0;4.1955,4.6378,0;3.4877,3.2861,0;9.4409,.9173,0;2.8693,-3.115,0;1.4983,4.4674,0;-2.2173,5.1233,0;-7.6949,1.1455,0;-8.0519,3.1134,0;
DuplicatesChEBI28067_s0;ChEBI61898_s0;ChEBI133911_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28067_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28067_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28067_s0.sdf