CompChem-Database: details for selected entry

ChEBI186683_s0 (101185)

FormulaC51H97O13P
MW949.29
InChIKeyRCSYQMCYWPZBCT-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds162
Rotat_Bonds53
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP13.74
logP11.4013
PSA219.32
MR265.057
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-831.34084
PM7_Total_Energy_ev-11595.91554
PM7_Electronic_Energy_ev-183297.77686
PM7_Dipole_Debye6.38536
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.538
PM7_LUMO_Energy_ev-0.554
PM7_COSMO_Area_square_ang769.88
PM7_COSMO_Volue_cubic_ang1343.78
PM7_Electron_Affinity_ev0.554
PM7_Ionization_Energy_ev9.538
PM7_Energy_Gap_ev8.984
PM7_Global_Hardness_ev4.492
PM7_Global_Softness_ev0.2226179875333927
PM7_Chemical_Potential_ev-5.046
PM7_Electronigativity_ev5.046
PM7_Back_Donation_Energy_ev-1.123
PM7_Electrophilicity_ev2.8341625111308995
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-icosanoyloxy-ethyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=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)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/b22-21-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,48,2,1,47,13,45,19,43,25,41,31,39,37,33,34,27,28,21,22,15,16,49,50,51,3,4,5,6,7,8,9,10,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,48,2,1,47,13,45,19,43,25,41,31,39,37,33,34,27,28,21,22,15,16,49,50,51,3,4,5,6,7,8,9,10,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:162cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;s28;s29;s30;s31s34;s32s35;s33;s36;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d3;d4;;s5;s6;s7;s8;s9;;s3s49;s4s51;s10;s50;d54s60s63s64;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;s47;s48;s48;s49;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:9.0774,-2.7641,0;10.0619,-2.5886,0;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;16.5048,-10.2363,0;16.8905,19.9875,0;8.4331,-1.9994,0;10.7062,-3.3533,0;3.1245,8.3902,0;3.2788,4.1189,0;15.8605,-9.4716,0;16.1257,19.3432,0;7.7889,-1.2346,0;11.3505,-4.1181,0;3.8893,9.0345,0;3.9231,3.3541,0;15.2163,-8.7068,0;15.361,18.6989,0;7.1446,-.4698,0;11.9948,-4.8829,0;4.6541,9.6788,0;4.5674,2.5893,0;14.572,-7.942,0;14.5962,18.0546,0;6.5003,.295,0;12.6391,-5.6477,0;5.4188,10.3231,0;5.2117,1.8245,0;13.9277,-7.1772,0;13.8314,17.4103,0;5.856,1.0598,0;13.2834,-6.4124,0;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;8.9074,-3.2343,0;10.232,-2.1184,0;-.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;16.8872,-9.9142,0;16.1225,-10.5585,0;16.827,-10.6187,0;16.5684,20.3698,0;17.2127,19.6051,0;17.2729,20.3096,0;8.0508,-2.3215,0;8.8155,-1.6772,0;10.3238,-3.6755,0;11.0886,-3.0312,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;15.4782,-9.7937,0;16.2429,-9.1494,0;16.4479,18.9608,0;15.8036,19.7255,0;7.4065,-1.5567,0;8.1712,-.9124,0;10.9681,-4.4403,0;11.7329,-3.796,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;14.8339,-9.0289,0;15.5986,-8.3846,0;15.6831,18.3165,0;15.0388,19.0813,0;6.7622,-.792,0;7.5269,-.1477,0;11.6124,-5.205,0;12.3772,-4.5607,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;14.1896,-8.2641,0;14.9544,-7.6199,0;14.9183,17.6722,0;14.274,18.437,0;6.1179,-.0272,0;6.8827,.6171,0;12.2567,-5.9698,0;13.0215,-5.3255,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;14.3101,-6.8551,0;13.5453,-7.4994,0;14.1536,17.0279,0;13.5093,17.7927,0;5.4736,.7376,0;6.2384,1.3819,0;12.901,-6.7346,0;13.6658,-6.0903,0;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;
DuplicatesChEBI186683_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186683_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186683_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186683_s0.sdf