CompChem-Database: details for selected entry

ChEBI187505_s0 (101927)

FormulaC47H77O13P
MW881.09
InChIKeyVLSHLZWIHVUOTB-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds138
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.43
logP8.4969
PSA219.32
MR242.985
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-649.3325
PM7_Total_Energy_ev-10829.40237
PM7_Electronic_Energy_ev-155487.16777
PM7_Dipole_Debye3.51999
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.34
PM7_LUMO_Energy_ev-0.675
PM7_COSMO_Area_square_ang743.65
PM7_COSMO_Volue_cubic_ang1199.27
PM7_Electron_Affinity_ev0.675
PM7_Ionization_Energy_ev9.34
PM7_Energy_Gap_ev8.665
PM7_Global_Hardness_ev4.3325
PM7_Global_Softness_ev0.2308136180034622
PM7_Chemical_Potential_ev-5.0075
PM7_Electronigativity_ev5.0075
PM7_Back_Donation_Energy_ev-1.083125
PM7_Electrophilicity_ev2.893832227351414
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCC(=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)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C47H77O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,39,42-47,50-54H,3-10,15-16,20,24-25,30-38H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H77O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,39,42-47,50-54H,3-10,15-16,20,24-25,30-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:23,24,36,37,43,44,40,41,32,33,13,14,9,10,27,29,4,6,2,25,5,1,3,28,26,8,7,12,11,31,30,39,38,42,34,35,45,46,47,15,16,17,18,19,20,21,22,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:23,24,36,37,43,44,40,41,32,33,13,14,9,10,27,29,4,6,2,25,5,1,3,28,26,8,7,12,11,31,30,39,38,42,34,35,45,46,47,15,16,17,18,19,20,21,22,48,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;s17;s17;s18;s19;s20s21;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s23;s24;s30s34;s31;s32;s33;s35s39;s36s40;s37s41;;;s45s46;d15;d16;;s17;s18;s19;s20;s21;;s15s45;s16s47;s22;s46;d50s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;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;s51;s52;s53;s54;s55;s56;/rC:8.3459,11.5049,0;9.8755,12.7935,0;7.4055,11.8451,0;10.8158,12.4533,0;6.3212,-.8366,0;7.3056,-.661,0;5.876,10.5565,0;5.0326,.693,0;12.3454,13.7419,0;8.5942,-2.1906,0;4.9356,10.8966,0;5.3728,1.6333,0;13.2857,13.4017,0;9.5787,-2.015,0;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;17.1096,16.6232,0;12.8002,-5.8389,0;9.1107,12.1492,0;6.6408,11.2008,0;11.5806,13.0976,0;5.6769,-.0718,0;7.9499,-1.4258,0;4.1708,10.2524,0;4.7285,2.3981,0;14.0505,14.046,0;10.223,-2.7797,0;2.6413,8.9638,0;2.7956,4.6924,0;16.3449,15.9789,0;12.1559,-5.0741,0;3.4061,9.6081,0;4.0842,3.1629,0;14.8153,14.6903,0;10.8673,-3.5445,0;3.4399,3.9277,0;15.5801,15.3346,0;11.5116,-4.3093,0;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;8.4337,11.0127,0;9.7877,13.2857,0;7.3177,12.3373,0;10.9036,11.9611,0;6.1511,-1.3068,0;7.4757,-.1908,0;5.9638,10.0642,0;4.5403,.6052,0;12.2576,14.2341,0;8.4241,-2.6607,0;4.8478,11.3889,0;5.865,1.7211,0;13.3735,12.9095,0;9.7488,-1.5448,0;-.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;16.7875,17.0056,0;17.4318,16.2408,0;17.492,16.9453,0;12.4178,-6.161,0;13.1825,-5.5167,0;13.1223,-6.2213,0;8.7885,12.5316,0;9.4328,11.7668,0;6.9629,10.8184,0;6.3186,11.5832,0;11.2585,13.48,0;11.9027,12.7152,0;5.2945,-.394,0;6.0593,.2503,0;7.5675,-1.7479,0;8.3323,-1.1036,0;4.493,9.87,0;3.8487,10.6347,0;4.3461,2.076,0;5.1108,2.7203,0;13.7284,14.4284,0;14.3727,13.6636,0;9.8406,-3.1019,0;10.6054,-2.4576,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;16.667,15.5965,0;16.0227,16.3613,0;12.5382,-4.7519,0;11.7735,-5.3962,0;3.7282,9.2257,0;3.0839,9.9904,0;3.7018,2.8407,0;4.4666,3.485,0;14.4932,15.0727,0;15.1374,14.3079,0;10.4849,-3.8667,0;11.2497,-3.2224,0;3.8223,4.2498,0;3.0575,3.6055,0;15.9022,14.9522,0;15.2579,15.717,0;11.894,-3.9872,0;11.1292,-4.6315,0;.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;
DuplicatesChEBI187505_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187505_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187505_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187505_s0.sdf