CompChem-Database: details for selected entry

ChEBI179111_s0 (95157)

FormulaC41H79O13P
MW811.04
InChIKeyXPPHKZJSMNHRDK-SVWNECTQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds134
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.86
logP7.7243
PSA219.32
MR217.461
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-783.55545
PM7_Total_Energy_ev-10124.01596
PM7_Electronic_Energy_ev-126686.32903
PM7_Dipole_Debye5.72603
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.083
PM7_LUMO_Energy_ev-0.52
PM7_COSMO_Area_square_ang792.5
PM7_COSMO_Volue_cubic_ang1101.84
PM7_Electron_Affinity_ev0.52
PM7_Ionization_Energy_ev10.083
PM7_Energy_Gap_ev9.563
PM7_Global_Hardness_ev4.7815
PM7_Global_Softness_ev0.20913939140437102
PM7_Chemical_Potential_ev-5.3015
PM7_Electronigativity_ev5.3015
PM7_Back_Donation_Energy_ev-1.195375
PM7_Electrophilicity_ev2.939025645717871
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tetradecanoyloxy-propyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C41H79O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/f/h49H
InChI_3D1S/C41H79O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,38,37,35,32,31,27,28,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,38,37,35,32,31,27,28,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,50,44,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30;s31;s34;s35;s36s37;;;s39s40;d1;d2;;s3;s4;s5;s6;s7;;s1s39;s2s41;s8;s40;d44s50s53s54;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s45;s46;s47;s48;s49;s50;/rC:2.9924,6.9948,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.5271,-4.4849,0;15.9937,17.9478,0;3.7572,7.6391,0;2.7956,4.6924,0;9.8828,-3.7201,0;15.2289,17.3035,0;4.522,8.2834,0;3.4399,3.9277,0;9.2385,-2.9553,0;14.4641,16.6592,0;5.2868,8.9277,0;4.0842,3.1629,0;8.5942,-2.1906,0;13.6993,16.0149,0;6.0516,9.572,0;4.7285,2.3981,0;7.9499,-1.4258,0;12.9346,15.3707,0;6.8163,10.2163,0;5.3728,1.6333,0;7.3056,-.661,0;12.1698,14.7264,0;7.5811,10.8606,0;6.017,.8686,0;6.6613,.1038,0;11.405,14.0821,0;8.3459,11.5049,0;10.6402,13.4378,0;9.1107,12.1492,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;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;-.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;10.1447,-4.807,0;10.9095,-4.1627,0;10.8493,-4.8673,0;16.3158,17.5654,0;15.6715,18.3302,0;16.3761,18.27,0;4.0794,7.2567,0;3.4351,8.0215,0;2.4132,4.3703,0;3.178,5.0146,0;10.2652,-3.398,0;9.5004,-4.0423,0;14.9068,17.6859,0;15.551,16.9211,0;4.8442,7.901,0;4.1999,8.6658,0;3.0575,3.6055,0;3.8223,4.2498,0;9.6209,-2.6332,0;8.8561,-3.2775,0;14.142,17.0416,0;14.7863,16.2769,0;5.6089,8.5453,0;4.9646,9.3101,0;3.7018,2.8407,0;4.4666,3.485,0;8.9766,-1.8684,0;8.2118,-2.5127,0;13.3772,16.3973,0;14.0215,15.6326,0;6.3737,9.1896,0;5.7294,9.9544,0;4.3461,2.076,0;5.1108,2.7203,0;8.3323,-1.1036,0;7.5675,-1.7479,0;12.6124,15.753,0;13.2567,14.9883,0;7.1385,9.8339,0;6.4942,10.5987,0;4.9904,1.3112,0;5.7551,1.9555,0;7.688,-.3389,0;6.9232,-.9831,0;11.8476,15.1088,0;12.4919,14.344,0;7.9033,10.4782,0;7.259,11.243,0;5.6347,.5464,0;6.3994,1.1907,0;7.0437,.4259,0;6.279,-.2184,0;11.0829,14.4645,0;11.7272,13.6997,0;8.668,11.1225,0;8.0238,11.8873,0;10.3181,13.8202,0;10.9624,13.0554,0;9.4328,11.7668,0;8.7885,12.5316,0;9.5533,13.1759,0;10.1976,12.4111,0;1.6095,6.3083,0;.9652,7.0731,0;.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;
DuplicatesChEBI179111_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179111_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179111_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179111_s0.sdf