CompChem-Database: details for selected entry

ChEBI186481_s0 (101008)

FormulaC43H73O13P
MW829.02
InChIKeyNJJLSBIALGHEHE-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds130
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.77
logP7.3845
PSA219.32
MR224.705
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-672.15884
PM7_Total_Energy_ev-10285.04222
PM7_Electronic_Energy_ev-142153.57745
PM7_Dipole_Debye4.50471
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.52
PM7_LUMO_Energy_ev-0.433
PM7_COSMO_Area_square_ang694.69
PM7_COSMO_Volue_cubic_ang1153.57
PM7_Electron_Affinity_ev0.433
PM7_Ionization_Energy_ev9.52
PM7_Energy_Gap_ev9.087
PM7_Global_Hardness_ev4.5435
PM7_Global_Softness_ev0.22009464069549906
PM7_Chemical_Potential_ev-4.9765
PM7_Electronigativity_ev4.9765
PM7_Back_Donation_Energy_ev-1.135875
PM7_Electrophilicity_ev2.7253826620446793
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=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)CCCCCCC/C=CCCCC
InChI1/C43H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h10-13,16-17,19-20,24,26,35,38-43,46-50H,3-9,14-15,18,21-23,25,27-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h10-13,16-17,19-20,24,26,35,38-43,46-50H,3-9,14-15,18,21-23,25,27-34H2,1-2H3,(H,51,52)/b12-10-,13-11-,17-16-,20-19-,26-24-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:20,19,31,30,37,34,33,26,25,9,8,10,6,27,23,4,2,21,1,3,35,22,38,5,40,7,39,24,36,32,28,29,41,42,43,11,12,13,14,15,16,17,18,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:20,19,31,30,37,34,33,26,25,9,8,10,6,27,23,4,2,21,1,3,35,22,38,5,40,7,39,24,36,32,28,29,41,42,43,11,12,13,14,15,16,17,18,44,45,47,48,49,50,51,52,46,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s13;s13;s14;s15;s16s17;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s19;s20;s24s29;s25;s26s30;s27;s28;s31s33;s35;s36;s38s39;;;s41s42;d11;d12;;s13;s14;s15;s16;s17;;s11s41;s12s43;s18;s42;d46s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s47;s48;s49;s50;s51;s52;/rC:5.3367,-1.0122,0;6.6253,-2.5417,0;5.6769,-.0718,0;7.6098,-2.3661,0;4.3883,1.4578,0;8.8983,-3.8957,0;4.7285,2.3981,0;9.8828,-3.7201,0;8.9351,13.1336,0;7.9947,13.4738,0;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;9.6374,9.1958,0;13.1043,-7.544,0;5.981,-1.7769,0;5.0326,.693,0;8.2541,-3.1309,0;4.0842,3.1629,0;10.5271,-4.4849,0;9.1107,12.1492,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;9.4619,10.1803,0;12.46,-6.7792,0;3.4399,3.9277,0;11.1714,-5.2497,0;9.2863,11.1647,0;6.4652,12.1852,0;3.4061,9.6081,0;11.8157,-6.0144,0;5.7004,11.5409,0;4.1708,10.2524,0;4.9356,10.8966,0;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;4.8445,-1.1,0;6.4552,-3.0119,0;6.1691,.016,0;7.7798,-1.896,0;3.8961,1.37,0;8.7283,-4.3659,0;5.2207,2.4859,0;10.0529,-3.2499,0;9.3175,13.4558,0;7.9069,13.9661,0;-.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;9.1452,9.108,0;10.1297,9.2836,0;9.7252,8.7036,0;12.7219,-7.8661,0;13.4867,-7.2219,0;13.4264,-7.9264,0;5.5986,-2.0991,0;6.3634,-1.4548,0;4.6502,.3708,0;5.415,1.0151,0;7.8717,-3.4531,0;8.6364,-2.8088,0;3.7018,2.8407,0;4.4666,3.485,0;10.1447,-4.807,0;10.9095,-4.1627,0;8.6184,12.0614,0;9.6029,12.237,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;9.9541,10.268,0;8.9696,10.0925,0;12.8424,-6.4571,0;12.0776,-7.1014,0;3.0575,3.6055,0;3.8223,4.2498,0;10.789,-5.5718,0;11.5538,-4.9275,0;8.794,11.0769,0;9.7785,11.2525,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;12.1981,-5.6923,0;11.4333,-6.3366,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;5.2578,10.5143,0;4.6135,11.279,0;.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;
DuplicatesChEBI186481_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186481_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186481_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186481_s0.sdf