CompChem-Database: details for selected entry

ChEBI34079_s0 (10651)

FormulaC43H81O13P
MW837.08
InChIKeyPDLAMJKMOKWLAJ-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds138
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.79
logP8.2805
PSA219.32
MR226.601
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-775.05111
PM7_Total_Energy_ev-10396.16708
PM7_Electronic_Energy_ev-143143.06808
PM7_Dipole_Debye3.9
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.441
PM7_LUMO_Energy_ev-0.766
PM7_COSMO_Area_square_ang768.44
PM7_COSMO_Volue_cubic_ang1133.86
PM7_Electron_Affinity_ev0.766
PM7_Ionization_Energy_ev9.441
PM7_Energy_Gap_ev8.675
PM7_Global_Hardness_ev4.3375
PM7_Global_Softness_ev0.23054755043227665
PM7_Chemical_Potential_ev-5.1035
PM7_Electronigativity_ev5.1035
PM7_Back_Donation_Energy_ev-1.084375
PM7_Electrophilicity_ev3.0023875792507204
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=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/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,2,1,39,13,37,19,35,25,33,31,27,28,21,22,15,16,41,42,43,3,4,5,6,7,8,9,10,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,2,1,39,13,37,19,35,25,33,31,27,28,21,22,15,16,41,42,43,3,4,5,6,7,8,9,10,44,45,47,48,49,50,51,52,46,53,56,54,55,57/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;s26s29;s27;s30;s33;s34;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;6.9667,-7.8112,0;13.8314,17.4103,0;7.1446,-.4698,0;8.093,-2.9397,0;3.1245,8.3902,0;3.2788,4.1189,0;7.7315,-7.1669,0;13.0666,16.766,0;6.5003,.295,0;8.7373,-3.7045,0;3.8893,9.0345,0;3.9231,3.3541,0;8.4963,-6.5226,0;12.3018,16.1217,0;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;11.5371,15.4774,0;5.2117,1.8245,0;10.0259,-5.2341,0;5.4188,10.3231,0;10.7723,14.8331,0;6.1836,10.9674,0;10.0075,14.1888,0;6.9484,11.6116,0;9.2427,13.5445,0;7.7132,12.2559,0;8.478,12.9002,0;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;13.5093,17.7927,0;14.1535,17.0279,0;14.2138,17.7324,0;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;13.3888,16.3836,0;12.7445,17.1484,0;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;12.624,15.7393,0;11.9797,16.5041,0;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;11.8592,15.095,0;11.2149,15.8598,0;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;11.0944,14.4507,0;10.4501,15.2155,0;5.8615,11.3497,0;6.5058,10.585,0;10.3297,13.8064,0;9.6854,14.5712,0;6.6262,11.994,0;7.2705,11.2293,0;9.5649,13.1621,0;8.9206,13.9269,0;7.391,12.6383,0;8.0353,11.8736,0;8.8001,12.5178,0;8.1558,13.2826,0;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;
DuplicatesChEBI34079_s0;ChEBI73215_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34079_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34079_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34079_s0.sdf