CompChem-Database: details for selected entry

ChEBI185362_s0_p0 (99996)

FormulaC49H75O13P
MW903.1
InChIKeyOQHHFSRKZNOOLQ-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds138
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.46
logP8.6051
PSA219.32
MR251.177
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-587.54814
PM7_Total_Energy_ev-11046.27737
PM7_Electronic_Energy_ev-154980.22863
PM7_Dipole_Debye0.5769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.387
PM7_LUMO_Energy_ev-0.9
PM7_COSMO_Area_square_ang745.95
PM7_COSMO_Volue_cubic_ang1229.09
PM7_Electron_Affinity_ev0.9
PM7_Ionization_Energy_ev9.387
PM7_Energy_Gap_ev8.487
PM7_Global_Hardness_ev4.2435
PM7_Global_Softness_ev0.23565453045834805
PM7_Chemical_Potential_ev-5.1435
PM7_Electronigativity_ev5.1435
PM7_Back_Donation_Energy_ev-1.060875
PM7_Electrophilicity_ev3.117190084835631
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C49H75O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,41,44-49,52-56H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H75O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,41,44-49,52-56H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:29,30,39,40,17,18,13,14,35,36,9,10,5,6,32,34,3,8,1,31,2,4,12,33,38,7,16,11,20,37,42,15,45,19,46,41,43,44,47,48,49,21,22,23,24,25,26,27,28,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:29,30,39,40,17,18,13,14,35,36,9,10,5,6,32,34,3,8,1,31,2,4,12,33,38,7,16,11,20,37,42,15,45,19,46,41,43,44,47,48,49,21,22,23,24,25,26,27,28,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;s23;s23;s24;s25;s26s27;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s29;s18s30;s19;s20;s21;s22s41;s42;s43s45;;;s47s48;d21;d22;;s23;s24;s25;s26;s27;;s21s47;s22s49;s28;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;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:7.0499,-2.8378,0;5.6408,-2.7173,0;7.9903,-3.178,0;5.981,-1.7769,0;8.3414,-5.1469,0;10.6402,13.4378,0;4.6924,-.2474,0;9.1107,12.1492,0;9.2818,-5.4871,0;11.5806,13.0976,0;5.0326,.693,0;8.1703,12.4894,0;9.633,-7.456,0;11.9318,11.1287,0;3.744,2.2225,0;6.6408,11.2008,0;10.5733,-7.7962,0;12.8721,10.7885,0;4.0842,3.1629,0;5.7004,11.5409,0;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;10.9245,-9.7651,0;13.2233,8.8196,0;6.2851,-3.4821,0;8.1658,-4.1624,0;5.3367,-1.0122,0;9.8755,12.7935,0;9.4574,-6.4715,0;11.7562,12.1131,0;4.3883,1.4578,0;7.4055,11.8451,0;10.7489,-8.7806,0;13.0477,9.804,0;3.4399,3.9277,0;4.9356,10.8966,0;2.6413,8.9638,0;2.7956,4.6924,0;4.1708,10.2524,0;3.4061,9.6081,0;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;6.9621,-2.3456,0;5.1486,-2.8051,0;8.3727,-2.8558,0;6.4732,-1.6892,0;7.959,-5.469,0;10.5524,13.93,0;4.2002,-.3352,0;9.1985,11.657,0;9.6642,-5.1649,0;11.963,13.4197,0;5.5248,.7808,0;8.0825,12.9816,0;9.2506,-7.7781,0;11.5494,10.8065,0;3.2518,2.1347,0;6.7286,10.7085,0;10.9557,-7.474,0;13.2545,11.1106,0;4.5764,3.2507,0;5.6126,12.0332,0;-.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;10.4323,-9.8529,0;11.4167,-9.6773,0;11.0123,-10.2573,0;12.7311,8.7318,0;13.7155,8.9074,0;13.3111,8.3273,0;5.9027,-3.8042,0;6.6073,-3.8645,0;7.6736,-4.2502,0;8.6581,-4.0746,0;4.9543,-1.3343,0;5.7191,-.69,0;10.1976,12.4111,0;9.5533,13.1759,0;8.9652,-6.5593,0;9.9496,-6.3837,0;11.264,12.0253,0;12.2484,12.2009,0;4.0059,1.1356,0;4.7707,1.7799,0;7.7277,11.4627,0;7.0834,12.2275,0;10.2567,-8.8684,0;11.2412,-8.6928,0;12.5555,9.7162,0;13.54,9.8918,0;3.0575,3.6055,0;3.8223,4.2498,0;5.2578,10.5143,0;4.6135,11.279,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;4.493,9.87,0;3.8487,10.6347,0;3.0839,9.9904,0;3.7282,9.2257,0;.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;
DuplicatesChEBI185362_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185362_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185362_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185362_s0_p0.sdf