CompChem-Database: details for selected entry

ChEBI186300_s0 (100845)

FormulaC39H67O15P
MW806.92
InChIKeyRRBQZUDFMTXZPR-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds122
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers5
ONatoms15
HB_Donor6
HB_Acceptor11
OpenEye_HB_Donors6
OpenEye_HB_Acceptors10
Lipinski_HB_Donors6
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.33
logP4.8541
PSA253.46
MR207.299
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-780.90324
PM7_Total_Energy_ev-10304.35161
PM7_Electronic_Energy_ev-137697.56931
PM7_Dipole_Debye4.52321
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.585
PM7_LUMO_Energy_ev-1.276
PM7_COSMO_Area_square_ang625.64
PM7_COSMO_Volue_cubic_ang1067.51
PM7_Electron_Affinity_ev1.276
PM7_Ionization_Energy_ev9.585
PM7_Energy_Gap_ev8.309
PM7_Global_Hardness_ev4.1545
PM7_Global_Softness_ev0.2407028523288001
PM7_Chemical_Potential_ev-5.4305
PM7_Electronigativity_ev5.4305
PM7_Back_Donation_Energy_ev-1.038625
PM7_Electrophilicity_ev3.549203303646648
OPENEYE_Name[(2~{R})-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)C=O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C39H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,31,34-39,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/f/h49H
InChI_3D1S/C39H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(42)51-28-31(53-33(43)26-21-18-15-16-19-23-30(41)24-22-27-40)29-52-55(49,50)54-39-37(47)35(45)34(44)36(46)38(39)48/h9-10,22,24,27,31,34-39,44-48H,2-8,11-21,23,25-26,28-29H2,1H3,(H,49,50)/b10-9-,24-22+/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo1/1/N:15,21,27,33,35,29,23,17,4,3,16,22,28,34,36,30,31,32,24,25,26,1,18,2,19,20,5,37,38,6,39,7,8,9,10,11,12,13,14,40,41,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(35,36)(37,38)(45,46)(47,48)(49,50)/F:15,21,27,33,35,29,23,17,4,3,16,22,28,34,36,30,31,32,24,25,26,1,18,2,19,20,5,37,38,6,39,7,8,9,10,11,12,13,14,40,41,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(35,36)(37,38)(45,46)(47,48)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s6;s7;s8;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s31;s29s33;s30s32;;;s37s38;d5;d6;d7;d8;;s9;s10;s11;s12;s13;;s7s37;s8s39;s14;s38;d44s50s53s54;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s15;s15;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;s45;s46;s47;s48;s49;s50;/rC:8.9344,-1.2502,0;8.2901,-.4854,0;7.9947,13.4738,0;8.9351,13.1336,0;9.9189,-1.0746,0;7.3056,-.661,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;4.7285,2.3981,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;10.259,-.1342,0;6.9655,-1.6014,0;.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;8.7643,-1.7204,0;8.4602,-.0152,0;7.9069,13.9661,0;9.0229,12.6414,0;10.241,-1.457,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;4.3461,2.076,0;5.1108,2.7203,0;.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;
DuplicatesChEBI186300_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186300_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186300_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186300_s0.sdf