CompChem-Database: details for selected entry

ChEBI179115_s0 (95161)

FormulaC41H79O13P
MW811.04
InChIKeyKWJHKZHKAHHGDU-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-791.23998
PM7_Total_Energy_ev-10124.01155
PM7_Electronic_Energy_ev-137203.50715
PM7_Dipole_Debye3.84904
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.107
PM7_LUMO_Energy_ev-0.728
PM7_COSMO_Area_square_ang750.17
PM7_COSMO_Volue_cubic_ang1082.64
PM7_Electron_Affinity_ev0.728
PM7_Ionization_Energy_ev10.107
PM7_Energy_Gap_ev9.379
PM7_Global_Hardness_ev4.6895
PM7_Global_Softness_ev0.21324234993069624
PM7_Chemical_Potential_ev-5.4175
PM7_Electronigativity_ev5.4175
PM7_Back_Donation_Energy_ev-1.172375
PM7_Electrophilicity_ev3.129257516792835
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC
InChI1/C41H79O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)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/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-19-14-12-10-8-6-4-2)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:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,38,37,35,31,32,27,28,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,44,50,51,54,52,53,55/E:(37,38)(39,40)(45,46)(47,48)(49,50)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,38,37,35,31,32,27,28,23,24,19,20,15,16,11,12,39,40,41,1,2,3,4,5,6,7,8,42,43,45,46,47,48,49,50,44,51,54,52,53,55/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;s29s31;s30;s32;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:2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.3018,16.1217,0;13.5875,-8.1176,0;3.1245,8.3902,0;3.2788,4.1189,0;11.5371,15.4774,0;12.9432,-7.3528,0;3.8893,9.0345,0;3.9231,3.3541,0;10.7723,14.8331,0;12.2989,-6.588,0;4.6541,9.6788,0;4.5674,2.5893,0;10.0075,14.1888,0;11.6546,-5.8232,0;5.4188,10.3231,0;5.2117,1.8245,0;9.2427,13.5445,0;11.0103,-5.0585,0;6.1836,10.9674,0;5.856,1.0598,0;8.478,12.9002,0;10.366,-4.2937,0;6.9484,11.6116,0;6.5003,.295,0;7.7132,12.2559,0;9.7217,-3.5289,0;7.1446,-.4698,0;9.0774,-2.7641,0;7.7889,-1.2346,0;8.4331,-1.9994,0;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;-.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;11.9797,16.5041,0;12.624,15.7393,0;12.6842,16.4438,0;13.9699,-7.7954,0;13.2051,-8.4397,0;13.9096,-8.5,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;11.8592,15.095,0;11.2149,15.8598,0;12.5608,-7.675,0;13.3256,-7.0307,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;11.0944,14.4507,0;10.4501,15.2155,0;11.9165,-6.9102,0;12.6813,-6.2659,0;4.3319,10.0612,0;4.9762,9.2964,0;4.185,2.2672,0;4.9498,2.9115,0;10.3297,13.8064,0;9.6854,14.5712,0;11.2722,-6.1454,0;12.037,-5.5011,0;5.0967,10.7055,0;5.741,9.9407,0;4.8293,1.5024,0;5.5941,2.1467,0;9.5649,13.1621,0;8.9206,13.9269,0;10.6279,-5.3806,0;11.3927,-4.7363,0;5.8615,11.3497,0;6.5058,10.585,0;5.4736,.7376,0;6.2384,1.3819,0;8.8001,12.5178,0;8.1558,13.2826,0;9.9836,-4.6158,0;10.7484,-3.9715,0;6.6262,11.994,0;7.2705,11.2293,0;6.1179,-.0272,0;6.8827,.6171,0;8.0353,11.8736,0;7.391,12.6383,0;9.3393,-3.8511,0;10.1041,-3.2068,0;6.7622,-.792,0;7.527,-.1477,0;8.6951,-3.0863,0;9.4598,-2.442,0;7.4065,-1.5567,0;8.1712,-.9124,0;8.0508,-2.3215,0;8.8155,-1.6772,0;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;
DuplicatesChEBI179115_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179115_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179115_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179115_s0.sdf