CompChem-Database: details for selected entry

ChEBI186429_s0 (100963)

FormulaC47H89O13P
MW893.19
InChIKeyMXUCIOPAYBFEMR-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds150
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.77
logP9.8409
PSA219.32
MR245.829
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-793.78545
PM7_Total_Energy_ev-10995.66792
PM7_Electronic_Energy_ev-164640.5975
PM7_Dipole_Debye2.47546
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.59
PM7_LUMO_Energy_ev-0.648
PM7_COSMO_Area_square_ang734.38
PM7_COSMO_Volue_cubic_ang1248.22
PM7_Electron_Affinity_ev0.648
PM7_Ionization_Energy_ev9.59
PM7_Energy_Gap_ev8.942
PM7_Global_Hardness_ev4.471
PM7_Global_Softness_ev0.22366360993066428
PM7_Chemical_Potential_ev-5.119
PM7_Electronigativity_ev5.119
PM7_Back_Donation_Energy_ev-1.11775
PM7_Electrophilicity_ev2.930458622232163
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] icosanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C47H89O13P/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/h18,21,39,42-47,50-54H,3-17,19-20,22-38H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C47H89O13P/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/h18,21,39,42-47,50-54H,3-17,19-20,22-38H2,1-2H3,(H,55,56)/b21-18-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:12,11,18,17,24,23,30,29,34,32,36,26,38,20,40,14,42,2,44,43,1,41,39,13,37,19,35,25,33,31,27,28,21,22,15,16,45,46,47,3,4,5,6,7,8,9,10,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:12,11,18,17,24,23,30,29,34,32,36,26,38,20,40,14,42,2,44,43,1,41,39,13,37,19,35,25,33,31,27,28,21,22,15,16,45,46,47,3,4,5,6,7,8,9,10,48,49,51,52,53,54,55,56,50,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26s29;s27;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42s43;;;s45s46;d3;d4;;s5;s6;s7;s8;s9;;s3s45;s4s47;s10;s46;d50s56s59s60;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;s46;s47;s51;s52;s53;s54;s55;s56;/rC:7.7889,-1.2346,0;7.4487,-2.1749,0;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;6.9667,-7.8112,0;16.8905,19.9875,0;7.1446,-.4698,0;8.093,-2.9397,0;3.1245,8.3902,0;3.2788,4.1189,0;7.7315,-7.1669,0;16.1257,19.3432,0;6.5003,.295,0;8.7373,-3.7045,0;3.8893,9.0345,0;3.9231,3.3541,0;8.4963,-6.5226,0;15.361,18.6989,0;5.856,1.0598,0;9.3816,-4.4693,0;4.6541,9.6788,0;4.5674,2.5893,0;9.2611,-5.8784,0;14.5962,18.0546,0;5.2117,1.8245,0;10.0259,-5.2341,0;5.4188,10.3231,0;13.8314,17.4103,0;6.1836,10.9674,0;13.0666,16.766,0;6.9484,11.6116,0;12.3018,16.1217,0;7.7132,12.2559,0;11.5371,15.4774,0;8.478,12.9002,0;10.7723,14.8331,0;9.2427,13.5445,0;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;8.2811,-1.1468,0;6.9564,-2.2627,0;-.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;7.2889,-8.1936,0;6.6446,-7.4288,0;6.5844,-8.1334,0;16.5684,20.3698,0;17.2127,19.6051,0;17.2729,20.3096,0;6.7622,-.792,0;7.5269,-.1477,0;8.4754,-2.6176,0;7.7106,-3.2619,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;7.4094,-6.7846,0;8.0537,-7.5493,0;16.4479,18.9608,0;15.8036,19.7255,0;6.1179,-.0272,0;6.8827,.6171,0;9.1197,-3.3824,0;8.3549,-4.0267,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;8.1742,-6.1403,0;8.8184,-6.905,0;15.6831,18.3165,0;15.0388,19.0813,0;5.4736,.7376,0;6.2384,1.3819,0;9.764,-4.1471,0;8.9992,-4.7914,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.9389,-5.496,0;9.5832,-6.2607,0;14.9183,17.6722,0;14.274,18.437,0;4.8293,1.5024,0;5.5941,2.1467,0;10.348,-5.6165,0;10.4082,-4.9119,0;5.0967,10.7055,0;5.741,9.9407,0;14.1536,17.0279,0;13.5093,17.7927,0;5.8615,11.3497,0;6.5058,10.585,0;13.3888,16.3836,0;12.7445,17.1484,0;6.6262,11.994,0;7.2705,11.2293,0;12.624,15.7393,0;11.9797,16.5041,0;7.391,12.6383,0;8.0353,11.8736,0;11.8592,15.095,0;11.2149,15.8598,0;8.1558,13.2826,0;8.8001,12.5178,0;11.0944,14.4507,0;10.4501,15.2155,0;8.9206,13.9269,0;9.5649,13.1621,0;10.3297,13.8064,0;9.6854,14.5712,0;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;
DuplicatesChEBI186429_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186429_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186429_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186429_s0.sdf