CompChem-Database: details for selected entry

ChEBI29051_s0 (8565)

FormulaC61H101O9P
MW1009.44
InChIKeyIGWCSVFNNDSUBK-SDUDCTQZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms71
Number_Rings1
Number_Bonds172
Rotat_Bonds41
Unbranched_Chain3
Chiral_Centers5
ONatoms9
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP8.2
logP16.1511
PSA155.72
MR305.741
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-508.57424
PM7_Total_Energy_ev-11692.20305
PM7_Electronic_Energy_ev-191158.33593
PM7_Dipole_Debye3.05263
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.851
PM7_LUMO_Energy_ev-0.867
PM7_COSMO_Area_square_ang874.53
PM7_COSMO_Volue_cubic_ang1485.06
PM7_Electron_Affinity_ev0.867
PM7_Ionization_Energy_ev8.851
PM7_Energy_Gap_ev7.984
PM7_Global_Hardness_ev3.992
PM7_Global_Softness_ev0.250501002004008
PM7_Chemical_Potential_ev-4.859
PM7_Electronigativity_ev4.859
PM7_Back_Donation_Energy_ev-0.998
PM7_Electrophilicity_ev2.9571494238476954
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[P@](=O)(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C)C)C)C)O)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/f/h66H
InChI_3D1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61+/m1/s1
AuxInfo1/1/N:28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,1,51,2,52,3,53,4,54,5,55,6,56,7,57,8,58,9,59,10,60,11,50,61,12,13,14,15,16,17,18,19,20,21,22,26,24,23,25,27,67,65,64,66,62,68,70,63,69,71/E:(1,2)(66,67)/F:28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,1,51,2,52,3,53,4,54,5,55,6,56,7,57,8,58,9,59,10,60,11,50,61,12,13,14,15,16,17,18,19,20,21,22,26,24,23,25,27,67,65,64,66,68,62,70,63,69,71/E:(1,2)/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;;s23;s23;s24;s25;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s40;s14s41;s15s42;s16s43;s17s44;s18s45;s19s46;s20s47;s21s48;s22s49;s26;;s26s27;s23;s24;s25;s61;;s27;s50;d62s68s69s70;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;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;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;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s64;s65;s66;s67;s68;/rC:34.8207,-16.2587,0;31.8359,-14.2361,0;28.8511,-12.2135,0;25.8663,-10.1909,0;22.8815,-8.1683,0;19.8967,-6.1456,0;16.9119,-4.123,0;13.9271,-2.1004,0;10.3435,-1.703,0;7.3587,.3196,0;4.3739,2.3422,0;34.9904,-17.2442,0;32.0056,-15.2216,0;29.0209,-13.199,0;26.0361,-11.1764,0;23.0513,-9.1537,0;20.0665,-7.1311,0;17.0817,-5.1085,0;14.0969,-3.0859,0;11.1121,-1.0632,0;7.5285,-.6659,0;4.5437,1.3568,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;34.2219,-17.884,0;35.9288,-17.5899,0;31.2371,-15.8614,0;28.2523,-13.8388,0;25.2675,-11.8161,0;22.2827,-9.7935,0;19.2979,-7.7709,0;16.3131,-5.7483,0;13.3283,-3.7256,0;10.9423,-.0778,0;6.7599,-1.3056,0;3.7752,.717,0;33.8823,-15.913,0;30.8975,-13.8904,0;27.9127,-11.8678,0;24.9279,-9.8452,0;21.9432,-7.8225,0;18.9584,-5.7999,0;15.9736,-3.7773,0;12.9888,-1.7547,0;9.4052,-1.3573,0;6.4204,.6653,0;3.4356,2.688,0;32.944,-15.5673,0;29.9592,-13.5447,0;26.9744,-11.5221,0;23.9896,-9.4995,0;21.0048,-7.4768,0;18.02,-5.4542,0;15.0352,-3.4316,0;12.0504,-1.409,0;8.4669,-1.0116,0;5.4821,1.011,0;-1.4725,3.1448,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;35.205,-15.9389,0;32.2202,-13.9162,0;29.2354,-11.8936,0;26.2506,-9.871,0;23.2658,-7.8484,0;20.281,-5.8257,0;17.2962,-3.8031,0;14.3114,-1.7805,0;10.4284,-2.1958,0;7.743,.6395,0;4.7582,2.6621,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;33.902,-17.4997,0;34.5418,-18.2683,0;33.8376,-18.2039,0;35.7559,-18.0591,0;36.1016,-17.1208,0;36.3979,-17.7628,0;30.9172,-15.4771,0;31.557,-16.2457,0;30.8528,-16.1813,0;27.9324,-13.4545,0;28.5722,-14.223,0;27.868,-14.1586,0;24.9476,-11.4318,0;25.5874,-12.2004,0;24.8832,-12.136,0;21.9628,-9.4092,0;22.6026,-10.1778,0;21.8984,-10.1134,0;18.978,-7.3866,0;19.6178,-8.1552,0;18.9136,-8.0908,0;15.9932,-5.364,0;16.633,-6.1325,0;15.9288,-6.0681,0;13.6482,-4.1099,0;13.0084,-3.3414,0;12.944,-4.0455,0;10.4496,-.1626,0;11.4351,.0071,0;10.8574,.415,0;6.4401,-.9214,0;7.0798,-1.6899,0;6.3757,-1.6255,0;3.4553,1.1013,0;4.095,.3327,0;3.3909,.3971,0;34.0552,-15.4439,0;33.7095,-16.3822,0;31.0704,-13.4212,0;30.7247,-14.3596,0;28.0856,-11.3986,0;27.7399,-12.337,0;25.1008,-9.376,0;24.7551,-10.3143,0;22.116,-7.3534,0;21.7703,-8.2917,0;19.1312,-5.3307,0;18.7855,-6.2691,0;16.1464,-3.3081,0;15.8007,-4.2465,0;13.1616,-1.2855,0;12.8159,-2.2238,0;9.2323,-1.8265,0;9.5781,-.8881,0;6.5933,1.1345,0;6.2475,.1962,0;3.2628,2.2188,0;3.6085,3.1571,0;33.1168,-15.0981,0;32.7711,-16.0365,0;29.7863,-14.0139,0;30.132,-13.0755,0;26.8015,-11.9912,0;27.1473,-11.0529,0;23.8168,-9.9686,0;24.1625,-9.0303,0;20.832,-7.946,0;21.1777,-7.0077,0;17.8472,-5.9234,0;18.1929,-4.985,0;14.8624,-3.9008,0;15.2081,-2.9624,0;12.2233,-.9398,0;11.8776,-1.8781,0;8.6397,-.5424,0;8.294,-1.4808,0;5.3092,.5419,0;5.6549,1.4802,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.5848,4.702,0;
DuplicatesChEBI29051_s0;ChEBI61760_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29051_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29051_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29051_s0.sdf