CompChem-Database: details for selected entry

ChEBI187845_s0 (102245)

FormulaC49H79O13P
MW907.13
InChIKeyDYTUHXQCMCKAHL-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.77
logP9.0531
PSA219.32
MR252.125
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-642.19384
PM7_Total_Energy_ev-11101.65333
PM7_Electronic_Energy_ev-165659.75375
PM7_Dipole_Debye5.34
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.342
PM7_LUMO_Energy_ev-0.534
PM7_COSMO_Area_square_ang710.05
PM7_COSMO_Volue_cubic_ang1243.42
PM7_Electron_Affinity_ev0.534
PM7_Ionization_Energy_ev9.342
PM7_Energy_Gap_ev8.808
PM7_Global_Hardness_ev4.404
PM7_Global_Softness_ev0.22706630336058128
PM7_Chemical_Potential_ev-4.938
PM7_Electronigativity_ev4.938
PM7_Back_Donation_Energy_ev-1.101
PM7_Electrophilicity_ev2.768374659400545
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29,31,41,44-49,52-56H,3-4,6,8-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29,31,41,44-49,52-56H,3-4,6,8-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:25,26,33,39,13,44,9,41,29,35,5,15,3,11,27,31,1,7,2,8,28,32,4,12,6,16,30,36,10,42,14,45,34,46,40,43,37,38,47,48,49,17,18,19,20,21,22,23,24,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:25,26,33,39,13,44,9,41,29,35,5,15,3,11,27,31,1,7,2,8,28,32,4,12,6,16,30,36,10,42,14,45,34,46,40,43,37,38,47,48,49,17,18,19,20,21,22,23,24,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s25;s14;s15;s16;s17;s18;s26;s34s37;s35;s36;s38;s39s41;s42;s43s45;;;s47s48;d17;d18;;s19;s20;s21;s22;s23;;s17s47;s18s49;s24;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;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;s45;s46;s46;s47;s47;s48;s48;s49;s53;s54;s55;s56;s57;s58;/rC:10.8158,12.4533,0;9.8755,12.7935,0;11.167,10.4844,0;8.3459,11.5049,0;12.1074,10.1442,0;7.4055,11.8451,0;7.2696,-3.3065,0;7.6098,-2.3661,0;12.4585,8.1753,0;5.876,10.5565,0;5.3007,-3.6577,0;6.3212,-.8366,0;13.3989,7.8351,0;4.9356,10.8966,0;4.9605,-4.598,0;6.6613,.1038,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7501,5.8662,0;.0382,-5.476,0;10.9914,11.4688,0;9.1107,12.1492,0;12.2829,9.1597,0;6.6408,11.2008,0;6.2851,-3.4821,0;6.9655,-1.6014,0;13.5745,6.8506,0;4.1708,10.2524,0;3.976,-4.7736,0;6.017,.8686,0;2.6413,8.9638,0;2.7956,4.6924,0;1.0226,-5.3004,0;3.4061,9.6081,0;2.9916,-4.9492,0;5.3728,1.6333,0;3.4399,3.9277,0;2.0071,-5.1248,0;4.7285,2.3981,0;4.0842,3.1629,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.1982,12.7755,0;9.7877,13.2857,0;10.7846,10.1622,0;8.4337,11.0127,0;12.4897,10.4664,0;7.3177,12.3373,0;7.5917,-3.6889,0;8.102,-2.2783,0;12.0761,7.8531,0;5.9638,10.0642,0;4.9785,-3.2753,0;5.8289,-.9244,0;13.7813,8.1573,0;4.8478,11.3889,0;5.2826,-4.9804,0;7.1536,.1916,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;13.2578,5.7784,0;14.2423,5.954,0;13.8379,5.3739,0;-.0496,-4.9837,0;.126,-5.9682,0;-.4541,-5.5638,0;10.4992,11.3811,0;11.4836,11.5566,0;9.4328,11.7668,0;8.7885,12.5316,0;11.7907,9.072,0;12.7752,9.2475,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1973,-2.9899,0;6.3729,-3.9743,0;6.5831,-1.9235,0;7.3479,-1.2792,0;13.0822,6.7629,0;14.0667,6.9384,0;4.493,9.87,0;3.8487,10.6347,0;3.8882,-4.2814,0;4.0638,-5.2659,0;5.6347,.5464,0;6.3994,1.1907,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;1.1104,-5.7926,0;.9348,-4.8082,0;3.7282,9.2257,0;3.0839,9.9904,0;2.9038,-4.457,0;3.0793,-5.4414,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8223,4.2498,0;3.0575,3.6055,0;2.0949,-5.617,0;1.9193,-4.6326,0;4.3461,2.076,0;5.1108,2.7203,0;4.4666,3.485,0;3.7018,2.8407,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI187845_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187845_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187845_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187845_s0.sdf