CompChem-Database: details for selected entry

ChEBI186283_s0 (100828)

FormulaC46H87O13P
MW879.16
InChIKeyBBQVNPUZGQZSKN-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds147
Rotat_Bonds48
Unbranched_Chain20
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.27
logP9.4508
PSA219.32
MR241.022
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-796.75757
PM7_Total_Energy_ev-10846.14159
PM7_Electronic_Energy_ev-150804.8736
PM7_Dipole_Debye6.51078
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.438
PM7_LUMO_Energy_ev-0.45
PM7_COSMO_Area_square_ang788.44
PM7_COSMO_Volue_cubic_ang1215.13
PM7_Electron_Affinity_ev0.45
PM7_Ionization_Energy_ev9.438
PM7_Energy_Gap_ev8.988
PM7_Global_Hardness_ev4.494
PM7_Global_Softness_ev0.22251891410769917
PM7_Chemical_Potential_ev-4.944
PM7_Electronigativity_ev4.944
PM7_Back_Donation_Energy_ev-1.1235
PM7_Electrophilicity_ev2.7195300400534044
OPENEYE_Name[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] henicosanoate
SMILESC(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C46H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h14,16,38,41-46,49-53H,3-13,15,17-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h14,16,38,41-46,49-53H,3-13,15,17-37H2,1-2H3,(H,54,55)/b16-14-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:12,11,18,17,24,23,29,25,32,19,34,13,36,1,38,2,40,42,43,41,39,14,37,35,20,33,26,31,30,27,28,21,22,15,16,44,45,46,3,4,5,6,7,8,9,10,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:12,11,18,17,24,23,29,25,32,19,34,13,36,1,38,2,40,42,43,41,39,14,37,35,20,33,26,31,30,27,28,21,22,15,16,44,45,46,3,4,5,6,7,8,9,10,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d3;d4;;s5;s6;s7;s8;s9;;s3s44;s4s46;s10;s45;d49s55s58s59;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;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:7.4487,-2.1749,0;7.7889,-1.2346,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5419,-3.2285,0;17.6553,20.6317,0;6.4642,-2.3505,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;2.5264,-3.0529,0;16.8905,19.9875,0;5.4798,-2.5261,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;3.5108,-2.8773,0;16.1257,19.3432,0;4.4953,-2.7017,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;15.361,18.6989,0;5.2117,1.8245,0;5.4188,10.3231,0;14.5962,18.0546,0;6.1836,10.9674,0;13.8314,17.4103,0;6.9484,11.6116,0;13.0666,16.766,0;7.7132,12.2559,0;12.3018,16.1217,0;8.478,12.9002,0;11.5371,15.4774,0;9.2427,13.5445,0;10.7723,14.8331,0;10.0075,14.1888,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-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;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;7.7708,-2.5573,0;8.2811,-1.1468,0;-.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;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;17.3331,21.0141,0;17.9774,20.2494,0;18.0377,20.9539,0;6.3764,-1.8583,0;6.552,-2.8428,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.4386,-2.5606,0;2.6142,-3.5451,0;17.2127,19.6051,0;16.5684,20.3698,0;5.392,-2.0339,0;5.5675,-3.0184,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.5986,-3.3695,0;3.423,-2.3851,0;16.4479,18.9608,0;15.8036,19.7255,0;4.4075,-2.2095,0;4.5831,-3.1939,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;15.6831,18.3165,0;15.0388,19.0813,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;14.9183,17.6722,0;14.274,18.437,0;5.8615,11.3497,0;6.5058,10.585,0;14.1536,17.0279,0;13.5093,17.7927,0;6.6262,11.994,0;7.2705,11.2293,0;13.3888,16.3836,0;12.7445,17.1484,0;7.391,12.6383,0;8.0353,11.8736,0;12.624,15.7393,0;11.9797,16.5041,0;8.1558,13.2826,0;8.8001,12.5178,0;11.8592,15.095,0;11.2149,15.8598,0;8.9206,13.9269,0;9.5649,13.1621,0;11.0944,14.4507,0;10.4501,15.2155,0;9.6854,14.5712,0;10.3297,13.8064,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.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;
DuplicatesChEBI186283_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186283_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186283_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186283_s0.sdf