CompChem-Database: details for selected entry

ChEBI189591_s0_p0 (103779)

FormulaC46H85O13P
MW877.14
InChIKeyCEDNJLDZJZMNSC-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds145
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.21
logP9.2268
PSA219.32
MR240.548
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-760.96919
PM7_Total_Energy_ev-10818.24718
PM7_Electronic_Energy_ev-150230.84536
PM7_Dipole_Debye2.15141
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.586
PM7_LUMO_Energy_ev-0.777
PM7_COSMO_Area_square_ang835.36
PM7_COSMO_Volue_cubic_ang1236.53
PM7_Electron_Affinity_ev0.777
PM7_Ionization_Energy_ev9.586
PM7_Energy_Gap_ev8.809
PM7_Global_Hardness_ev4.4045
PM7_Global_Softness_ev0.22704052673402203
PM7_Chemical_Potential_ev-5.1815
PM7_Electronigativity_ev5.1815
PM7_Back_Donation_Energy_ev-1.101125
PM7_Electrophilicity_ev3.047785475082302
OPENEYE_Name[(1~{R})-1-[[(~{Z})-heptadec-9-enoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=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=CCCCCCCC
InChI1/C46H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16-19,38,41-46,49-53H,3-15,20-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16-19,38,41-46,49-53H,3-15,20-37H2,1-2H3,(H,54,55)/b18-16-,19-17-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:14,13,22,21,30,29,38,37,40,31,33,23,25,15,17,1,3,2,4,18,26,16,34,24,41,32,43,39,42,35,36,27,28,19,20,44,45,46,5,6,7,8,9,10,11,12,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:14,13,22,21,30,29,38,37,40,31,33,23,25,15,17,1,3,2,4,18,26,16,34,24,41,32,43,39,42,35,36,27,28,19,20,44,45,46,5,6,7,8,9,10,11,12,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s7;s7;s8;s9;s10s11;;;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s32s35;s33s38;s34;s36;s41s42;;;s44s45;d5;d6;;s7;s8;s9;s10;s11;;s5s44;s6s46;s12;s45;d49s55s58s59;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s50;s51;s52;s53;s54;s55;/rC:4.1156,-2.0988,0;4.8803,-1.4545,0;-6.7258,14.6502,0;-5.7413,14.8258,0;3.4757,6.4213,0;.7016,7.178,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.3447,-8.99,0;-11.8801,20.7684,0;4.2912,-3.0832,0;4.7048,-.47,0;-7.3701,15.415,0;-5.097,14.061,0;3.6513,5.4368,0;.0573,7.9428,0;5.1691,-8.0055,0;-11.2358,20.0036,0;4.4667,-4.0677,0;4.5292,.5145,0;-8.0144,16.1797,0;-4.4527,13.2962,0;3.8268,4.4523,0;-.587,8.7075,0;4.9935,-7.0211,0;-10.5915,19.2388,0;4.6423,-5.0521,0;4.3536,1.4989,0;-8.6586,16.9445,0;-3.8084,12.5314,0;4.0024,3.4679,0;-1.2313,9.4723,0;4.8179,-6.0366,0;-9.9472,18.4741,0;4.178,2.4834,0;-9.3029,17.7093,0;-3.1641,11.7666,0;-1.8755,10.2371,0;-2.5198,11.0019,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;4.2404,7.0655,0;1.6861,7.3536,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;3.6454,-1.9287,0;5.3505,-1.6245,0;-6.8959,14.18,0;-5.5712,15.2959,0;-.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;5.8369,-8.9022,0;4.8524,-9.0778,0;5.4325,-9.4822,0;-11.4977,21.0906,0;-12.2625,20.4463,0;-12.2023,21.1508,0;4.7834,-2.9954,0;3.7989,-3.171,0;4.2125,-.5578,0;5.197,-.3822,0;-6.9877,15.7371,0;-7.7525,15.0928,0;-5.4794,13.7388,0;-4.7146,14.3831,0;4.1435,5.5246,0;3.159,5.349,0;.4397,8.2649,0;-.3251,7.6206,0;4.6768,-8.0933,0;5.6613,-7.9177,0;-11.6182,19.6815,0;-10.8534,20.3258,0;4.959,-3.9799,0;3.9745,-4.1555,0;4.0369,.4267,0;5.0214,.6023,0;-7.632,16.5019,0;-8.3967,15.8576,0;-4.8351,12.9741,0;-4.0703,13.6184,0;4.3191,4.5401,0;3.3346,4.3645,0;-.2046,9.0297,0;-.9693,8.3854,0;4.5013,-7.1089,0;5.4857,-6.9333,0;-10.9739,18.9167,0;-10.2091,19.561,0;5.1346,-4.9644,0;4.1501,-5.1399,0;3.8614,1.4111,0;4.8458,1.5867,0;-8.2763,17.2667,0;-9.041,16.6224,0;-4.1908,12.2093,0;-3.426,12.8536,0;4.4947,3.5557,0;3.5102,3.3801,0;-.8489,9.7945,0;-1.6136,9.1502,0;4.3257,-6.1244,0;5.3101,-5.9488,0;-10.3296,18.1519,0;-9.5648,18.7962,0;3.6858,2.3956,0;4.6702,2.5712,0;-8.9206,18.0314,0;-9.6853,17.3871,0;-3.5465,11.4445,0;-2.7817,12.0888,0;-1.4932,10.5592,0;-2.2579,9.9149,0;-2.9022,10.6797,0;-2.1374,11.324,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;1.3279,5.0904,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI189591_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189591_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189591_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189591_s0_p0.sdf