CompChem-Database: details for selected entry

ChEBI184219_s0 (98946)

FormulaC49H89O13P
MW917.21
InChIKeyQGZDNFNMRKYBEK-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds152
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.04
logP10.1731
PSA219.32
MR254.495
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-761.04961
PM7_Total_Energy_ev-11240.34646
PM7_Electronic_Energy_ev-163655.73362
PM7_Dipole_Debye4.91046
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.6
PM7_LUMO_Energy_ev-0.525
PM7_COSMO_Area_square_ang771.62
PM7_COSMO_Volue_cubic_ang1285.76
PM7_Electron_Affinity_ev0.525
PM7_Ionization_Energy_ev9.6
PM7_Energy_Gap_ev9.075
PM7_Global_Hardness_ev4.5375
PM7_Global_Softness_ev0.22038567493112948
PM7_Chemical_Potential_ev-5.0625
PM7_Electronigativity_ev5.0625
PM7_Back_Donation_Energy_ev-1.134375
PM7_Electrophilicity_ev2.824121900826446
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,41,44-49,52-56H,3-11,13,15-17,19,22,24-40H2,1-2H3,(H,57,58)/b14-12-,21-20-,23-18-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:16,15,25,24,33,32,39,26,44,18,46,3,42,1,36,17,29,2,21,6,5,20,4,28,35,19,41,27,45,34,43,40,37,38,30,31,22,23,47,48,49,7,8,9,10,11,12,13,14,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:16,15,25,24,33,32,39,26,44,18,46,3,42,1,36,17,29,2,21,6,5,20,4,28,35,19,41,27,45,34,43,40,37,38,30,31,22,23,47,48,49,7,8,9,10,11,12,13,14,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s30;s31;s33;s34s38;s35;s36;s37;s39;s41s43;s42s44;;;s47s48;d7;d8;;s9;s10;s11;s12;s13;;s7s47;s8s49;s14;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;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:8.254,-3.1309,0;6.9655,-1.6014,0;9.2385,-2.9553,0;7.3056,-.661,0;9.5243,14.7624,0;10.4647,14.4222,0;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;12.46,-6.7792,0;18.1124,20.8652,0;7.6098,-2.3661,0;9.8828,-3.7201,0;6.6613,.1038,0;8.7595,14.1181,0;11.2294,15.0665,0;2.6413,8.9638,0;2.7956,4.6924,0;11.8157,-6.0144,0;17.3477,20.2209,0;10.5271,-4.4849,0;6.017,.8686,0;7.9947,13.4738,0;11.9942,15.7108,0;3.4061,9.6081,0;3.4399,3.9277,0;11.1714,-5.2497,0;16.5829,19.5766,0;5.3728,1.6333,0;7.23,12.8295,0;12.759,16.3551,0;4.1708,10.2524,0;4.0842,3.1629,0;15.8181,18.9323,0;4.7285,2.3981,0;6.4652,12.1852,0;13.5238,16.9994,0;4.9356,10.8966,0;15.0533,18.288,0;5.7004,11.5409,0;14.2885,17.6437,0;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;8.084,-3.6011,0;6.4732,-1.6892,0;9.4086,-2.4852,0;7.7979,-.5732,0;9.4365,15.2546,0;10.5524,13.93,0;-.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;12.0776,-7.1014,0;12.8424,-6.4571,0;12.7821,-7.1616,0;17.7903,21.2476,0;18.4346,20.4828,0;18.4948,21.1873,0;7.2274,-2.6883,0;7.9921,-2.044,0;9.5004,-4.0423,0;10.2652,-3.398,0;6.279,-.2184,0;7.0437,.4259,0;9.0817,13.7357,0;8.4374,14.5005,0;10.9073,15.4489,0;11.5516,14.6841,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.1981,-5.6923,0;11.4333,-6.3366,0;17.6698,19.8385,0;17.0255,20.6033,0;10.1447,-4.807,0;10.9095,-4.1627,0;5.6347,.5464,0;6.3994,1.1907,0;8.3169,13.0914,0;7.6726,13.8562,0;11.6721,16.0932,0;12.3164,15.3284,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;11.5538,-4.9275,0;10.789,-5.5718,0;16.905,19.1942,0;16.2607,19.959,0;4.9904,1.3112,0;5.7551,1.9555,0;7.5521,12.4471,0;6.9078,13.2119,0;12.4368,16.7375,0;13.0811,15.9727,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;16.1402,18.5499,0;15.496,19.3147,0;4.3461,2.076,0;5.1108,2.7203,0;6.7873,11.8028,0;6.143,12.5676,0;13.2016,17.3818,0;13.8459,16.617,0;4.6135,11.279,0;5.2578,10.5143,0;15.3755,17.9056,0;14.7312,18.6704,0;6.0225,11.1585,0;5.3782,11.9233,0;13.9664,18.0261,0;14.6107,17.2613,0;.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;
DuplicatesChEBI184219_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184219_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184219_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184219_s0.sdf