CompChem-Database: details for selected entry

ChEBI16402_s0 (5620)

FormulaC56H93O9P
MW941.32
InChIKeyIZYKMCBAFWNSLO-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms66
Number_Rings1
Number_Bonds159
Rotat_Bonds38
Unbranched_Chain3
Chiral_Centers5
ONatoms9
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP7.23
logP14.4246
PSA155.72
MR282.18
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-517.77214
PM7_Total_Energy_ev-10970.44382
PM7_Electronic_Energy_ev-173673.73295
PM7_Dipole_Debye3.44033
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.825
PM7_LUMO_Energy_ev-0.836
PM7_COSMO_Area_square_ang798.09
PM7_COSMO_Volue_cubic_ang1354.32
PM7_Electron_Affinity_ev0.836
PM7_Ionization_Energy_ev8.825
PM7_Energy_Gap_ev7.989
PM7_Global_Hardness_ev3.9945
PM7_Global_Softness_ev0.2503442233070472
PM7_Chemical_Potential_ev-4.8305
PM7_Electronigativity_ev4.8305
PM7_Back_Donation_Energy_ev-0.998625
PM7_Electrophilicity_ev2.9207322881462012
OPENEYE_Name[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=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
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(/CCC=C(C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)O)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/f/h61H
InChI_3D1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1
AuxInfo1/1/N:26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,1,47,2,48,3,49,4,50,5,51,6,52,7,53,8,54,9,55,10,46,56,11,12,13,14,15,16,17,18,19,20,24,22,21,23,25,62,60,59,61,57,63,65,58,64,66/E:(1,2)(61,62)/F:26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,1,47,2,48,3,49,4,50,5,51,6,52,7,53,8,54,9,55,10,46,56,11,12,13,14,15,16,17,18,19,20,24,22,21,23,25,62,60,59,61,63,57,65,58,64,66/E:(1,2)/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;;s21;s21;s22;s23;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s37;s13s38;s14s39;s15s40;s16s41;s17s42;s18s43;s19s44;s20s45;s24;;s24s25;s21;s22;s23;s56;;s25;s46;d57s63s64s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;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;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;s53;s54;s54;s55;s55;s56;s56;s59;s60;s61;s62;s63;/rC:31.2371,-15.8614,0;28.2523,-13.8387,0;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;10.3435,-1.703,0;7.3587,.3196,0;4.3739,2.3422,0;32.0057,-15.2216,0;28.4221,-14.8242,0;25.4373,-12.8016,0;22.4525,-10.779,0;19.4677,-8.7564,0;16.4829,-6.7337,0;13.4981,-4.7111,0;10.5133,-2.6885,0;7.5285,-.6659,0;4.5437,1.3568,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;31.8359,-14.2361,0;32.944,-15.5673,0;27.6535,-15.464,0;24.6687,-13.4414,0;21.6839,-11.4188,0;18.6991,-9.3961,0;15.7143,-7.3735,0;12.7295,-5.3509,0;9.7447,-3.3283,0;6.7599,-1.3056,0;3.7752,.717,0;30.2988,-15.5157,0;27.314,-13.493,0;24.3292,-11.4704,0;21.3444,-9.4478,0;18.3596,-7.4252,0;15.3748,-5.4025,0;12.39,-3.3799,0;9.4052,-1.3573,0;6.4204,.6653,0;3.4356,2.688,0;29.3604,-15.1699,0;26.3756,-13.1473,0;23.3908,-11.1247,0;20.406,-9.1021,0;17.4212,-7.0795,0;14.4364,-5.0568,0;11.4516,-3.0342,0;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;31.322,-16.3541,0;28.6366,-13.5189,0;25.6518,-11.4962,0;22.667,-9.4736,0;19.6822,-7.451,0;16.6974,-5.4284,0;13.7126,-3.4057,0;10.7278,-1.3831,0;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;31.3432,-14.321,0;32.3286,-14.1512,0;31.751,-13.7434,0;33.1169,-15.0981,0;32.7712,-16.0365,0;33.4132,-15.7402,0;27.3336,-15.0797,0;27.9734,-15.8483,0;27.2692,-15.7839,0;24.3488,-13.0571,0;24.9886,-13.8257,0;24.2844,-13.7613,0;21.364,-11.0345,0;22.0038,-11.803,0;21.2996,-11.7386,0;18.3792,-9.0118,0;19.019,-9.7804,0;18.3148,-9.716,0;15.3944,-6.9892,0;16.0342,-7.7578,0;15.33,-7.6934,0;12.4096,-4.9666,0;13.0494,-5.7352,0;12.3453,-5.6708,0;9.4249,-2.944,0;9.3605,-3.6481,0;10.0646,-3.7125,0;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;30.1259,-15.9848,0;30.4716,-15.0465,0;27.4868,-13.0239,0;27.1411,-13.9622,0;24.502,-11.0012,0;24.1563,-11.9396,0;21.5172,-8.9786,0;21.1715,-9.917,0;18.5324,-6.956,0;18.1867,-7.8943,0;15.2019,-5.8717,0;15.5476,-4.9334,0;12.5628,-2.9108,0;12.2171,-3.8491,0;9.5781,-.8881,0;9.2323,-1.8265,0;6.5933,1.1345,0;6.2475,.1962,0;3.2628,2.2188,0;3.6085,3.1571,0;29.5333,-14.7008,0;29.1876,-15.6391,0;26.2028,-13.6165,0;26.5485,-12.6781,0;23.218,-11.5939,0;23.5637,-10.6555,0;20.2332,-9.5712,0;20.5789,-8.6329,0;17.2484,-7.5486,0;17.5941,-6.6103,0;14.2636,-5.526,0;14.6093,-4.5877,0;11.2788,-3.5034,0;11.6245,-2.565,0;8.294,-1.4808,0;8.6397,-.5424,0;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;
DuplicatesChEBI16402_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16402_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16402_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16402_s0.sdf