CompChem-Database: details for selected entry

ChEBI186142_s0 (100698)

FormulaC43H81O13P
MW837.08
InChIKeyPNOYKVQEGOSAFX-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds138
Rotat_Bonds45
Unbranched_Chain18
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.79
logP8.2805
PSA219.32
MR226.601
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-775.03706
PM7_Total_Energy_ev-10396.26167
PM7_Electronic_Energy_ev-135432.07679
PM7_Dipole_Debye3.97207
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.629
PM7_LUMO_Energy_ev-0.77
PM7_COSMO_Area_square_ang816.1
PM7_COSMO_Volue_cubic_ang1128.35
PM7_Electron_Affinity_ev0.77
PM7_Ionization_Energy_ev9.629
PM7_Energy_Gap_ev8.859
PM7_Global_Hardness_ev4.4295
PM7_Global_Softness_ev0.2257591150242691
PM7_Chemical_Potential_ev-5.1995
PM7_Electronigativity_ev5.1995
PM7_Back_Donation_Energy_ev-1.107375
PM7_Electrophilicity_ev3.0516762896489444
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] (~{Z})-nonadec-9-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-21-16-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h18-19,35,38-43,46-50H,3-17,20-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-21-16-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h18-19,35,38-43,46-50H,3-17,20-34H2,1-2H3,(H,51,52)/b19-18-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,29,30,34,35,32,37,26,39,20,40,14,2,1,13,38,19,36,25,33,31,27,28,21,22,15,16,41,42,43,3,4,5,6,7,8,9,10,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:11,12,17,18,23,24,29,30,34,35,32,37,26,39,20,40,14,2,1,13,38,19,36,25,33,31,27,28,21,22,15,16,41,42,43,3,4,5,6,7,8,9,10,44,45,47,48,49,50,51,52,46,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s29s32;s30;s33;s35;s36;s37;s38s39;;;s41s42;d3;d4;;s5;s6;s7;s8;s9;;s3s41;s4s43;s10;s42;d46s52s55s56;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;s47;s48;s49;s50;s51;s52;/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;-1.4115,-3.7552,0;13.0666,16.766,0;7.1446,-.4698,0;6.4642,-2.3505,0;3.1245,8.3902,0;3.2788,4.1189,0;-.427,-3.5796,0;12.3018,16.1217,0;6.5003,.295,0;5.4798,-2.5261,0;3.8893,9.0345,0;3.9231,3.3541,0;.5574,-3.404,0;11.5371,15.4774,0;5.856,1.0598,0;4.4953,-2.7017,0;4.6541,9.6788,0;4.5674,2.5893,0;1.5419,-3.2285,0;10.7723,14.8331,0;5.2117,1.8245,0;3.5108,-2.8773,0;5.4188,10.3231,0;2.5264,-3.0529,0;10.0075,14.1888,0;6.1836,10.9674,0;9.2427,13.5445,0;6.9484,11.6116,0;8.478,12.9002,0;7.7132,12.2559,0;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;7.7708,-2.5573,0;-.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;-1.4993,-3.263,0;-1.3237,-4.2475,0;-1.9037,-3.843,0;12.7445,17.1484,0;13.3888,16.3836,0;13.449,17.0881,0;6.7622,-.792,0;7.5269,-.1477,0;6.3764,-1.8583,0;6.552,-2.8428,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;-.3392,-4.0719,0;-.5148,-3.0874,0;12.624,15.7393,0;11.9797,16.5041,0;6.1179,-.0272,0;6.8827,.6171,0;5.392,-2.0339,0;5.5675,-3.0184,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;.6452,-3.8963,0;.4696,-2.9118,0;11.8592,15.095,0;11.2149,15.8598,0;5.4736,.7376,0;6.2384,1.3819,0;4.4075,-2.2095,0;4.5831,-3.1939,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;1.6297,-3.7207,0;1.4541,-2.7362,0;11.0944,14.4507,0;10.4501,15.2155,0;4.8293,1.5024,0;5.5941,2.1467,0;3.423,-2.3851,0;3.5986,-3.3695,0;5.0967,10.7055,0;5.741,9.9407,0;2.6142,-3.5451,0;2.4386,-2.5606,0;10.3297,13.8064,0;9.6854,14.5712,0;5.8615,11.3497,0;6.5058,10.585,0;9.5649,13.1621,0;8.9206,13.9269,0;6.6262,11.994,0;7.2705,11.2293,0;8.8001,12.5178,0;8.1558,13.2826,0;7.391,12.6383,0;8.0353,11.8736,0;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;
DuplicatesChEBI186142_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186142_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186142_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186142_s0.sdf