CompChem-Database: details for selected entry

ChEBI185089_s0 (99756)

FormulaC48H85O13P
MW901.17
InChIKeyKTCGILPAENGMDC-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.3
logP9.559
PSA219.32
MR249.214
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-735.30315
PM7_Total_Energy_ev-11062.74235
PM7_Electronic_Energy_ev-165937.80758
PM7_Dipole_Debye3.31048
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.531
PM7_LUMO_Energy_ev-0.73
PM7_COSMO_Area_square_ang763.14
PM7_COSMO_Volue_cubic_ang1273.42
PM7_Electron_Affinity_ev0.73
PM7_Ionization_Energy_ev9.531
PM7_Energy_Gap_ev8.801
PM7_Global_Hardness_ev4.4005
PM7_Global_Softness_ev0.22724690376093626
PM7_Chemical_Potential_ev-5.1305
PM7_Electronigativity_ev5.1305
PM7_Back_Donation_Energy_ev-1.100125
PM7_Electrophilicity_ev2.9907999375071013
OPENEYE_Name[(2~{R})-2-heptadecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=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)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,40,43-48,51-55H,3-10,12,14-16,18,20,23-24,27-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25-26,40,43-48,51-55H,3-10,12,14-16,18,20,23-24,27-39H2,1-2H3,(H,56,57)/b13-11-,19-17-,22-21-,26-25-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:17,18,26,27,32,33,28,36,22,38,7,40,5,42,20,44,3,45,1,19,2,4,21,43,6,8,41,23,39,29,37,34,35,30,31,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:17,18,26,27,32,33,28,36,22,38,7,40,5,42,20,44,3,45,1,19,2,4,21,43,6,8,41,23,39,29,37,34,35,30,31,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s22;s23;s24;s25;s26s28;s27;s29s30;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;s46s47;d9;d10;;s11;s12;s13;s14;s15;;s9s46;s10s48;s16;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s52;s53;s54;s55;s56;s57;/rC:11.405,14.0821,0;9.8755,12.7935,0;12.3454,13.7419,0;8.9351,13.1336,0;13.8749,15.0305,0;7.4055,11.8451,0;14.8153,14.6903,0;6.4652,12.1852,0;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;18.6392,17.9118,0;12.46,-6.7792,0;10.6402,13.4378,0;13.1102,14.3862,0;8.1703,12.4894,0;15.5801,15.3346,0;5.7004,11.5409,0;2.6413,8.9638,0;2.7956,4.6924,0;17.8744,17.2675,0;11.8157,-6.0144,0;16.3449,15.9789,0;4.9356,10.8966,0;3.4061,9.6081,0;3.4399,3.9277,0;17.1096,16.6232,0;11.1714,-5.2497,0;4.1708,10.2524,0;4.0842,3.1629,0;10.5271,-4.4849,0;4.7285,2.3981,0;9.8828,-3.7201,0;5.3728,1.6333,0;9.2385,-2.9553,0;6.017,.8686,0;8.5942,-2.1906,0;6.6613,.1038,0;7.9499,-1.4258,0;7.3056,-.661,0;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;11.3172,14.5743,0;9.9632,12.3012,0;12.4332,13.2497,0;8.8473,13.6259,0;13.7871,15.5227,0;7.4933,11.3528,0;14.9031,14.1981,0;6.3774,12.6775,0;-.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;18.317,18.2942,0;18.9613,17.5294,0;19.0216,18.2339,0;12.0776,-7.1014,0;12.8424,-6.4571,0;12.7821,-7.1616,0;10.9624,13.0554,0;10.3181,13.8202,0;12.788,14.7686,0;13.4323,14.0038,0;8.4925,12.107,0;7.8482,12.8717,0;15.2579,15.717,0;15.9022,14.9522,0;6.0225,11.1585,0;5.3782,11.9233,0;2.3191,9.3462,0;2.9634,8.5814,0;2.4132,4.3703,0;3.178,5.0146,0;18.1966,16.8851,0;17.5523,17.6499,0;12.1981,-5.6923,0;11.4333,-6.3366,0;16.0227,16.3613,0;16.667,15.5965,0;5.2578,10.5143,0;4.6135,11.279,0;3.0839,9.9904,0;3.7282,9.2257,0;3.0575,3.6055,0;3.8223,4.2498,0;17.4318,16.2408,0;16.7875,17.0056,0;11.5538,-4.9275,0;10.789,-5.5718,0;4.493,9.87,0;3.8487,10.6347,0;3.7018,2.8407,0;4.4666,3.485,0;10.9095,-4.1627,0;10.1447,-4.807,0;4.3461,2.076,0;5.1108,2.7203,0;10.2652,-3.398,0;9.5004,-4.0423,0;4.9904,1.3112,0;5.7551,1.9555,0;9.6209,-2.6332,0;8.8561,-3.2775,0;5.6347,.5464,0;6.3994,1.1907,0;8.9766,-1.8684,0;8.2118,-2.5127,0;6.279,-.2184,0;7.0437,.4259,0;8.3323,-1.1036,0;7.5675,-1.7479,0;6.9232,-.9831,0;7.688,-.3389,0;.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;
DuplicatesChEBI185089_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185089_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185089_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185089_s0.sdf