CompChem-Database: details for selected entry

DB02144_s0 (2407)

FormulaC43H80O13P
MW836.07
InChIKeyPDLAMJKMOKWLAJ-WQFNEVTJNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms138
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds138
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.13
logP8.2805
PSA219.32
MR226.601
ABS0.11
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-837.73624
PM7_Total_Energy_ev-10385.16426
PM7_Electronic_Energy_ev-147532.11709
PM7_Dipole_Debye14.46643
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.145
PM7_LUMO_Energy_ev2.863
PM7_COSMO_Area_square_ang690.69
PM7_COSMO_Volue_cubic_ang1153.86
PM7_Electron_Affinity_ev-2.863
PM7_Ionization_Energy_ev6.145
PM7_Energy_Gap_ev9.008
PM7_Global_Hardness_ev4.504
PM7_Global_Softness_ev0.22202486678507993
PM7_Chemical_Potential_ev-1.641
PM7_Electronigativity_ev1.641
PM7_Back_Donation_Energy_ev-1.126
PM7_Electrophilicity_ev0.2989432726465364
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-[(~{E})-octadec-9-enoyl]oxy-propyl] [(2~{R},3~{S},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
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=C/CCCCCCCC)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)/p-1/fC43H80O13P/q-1
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:11,12,17,18,23,24,29,30,32,34,26,36,20,38,14,40,2,1,39,13,37,19,35,25,33,31,27,28,21,22,15,16,41,42,43,3,4,5,6,7,8,9,10,45,46,48,49,50,51,52,44,47,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44d47s55s56;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;s48;s49;s50;s51;s52;/rC:3.0027,13.191,0;3.9431,12.8508,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.0613,18.0052,0;-15.6421,19.2335,0;2.238,12.5467,0;4.7079,13.4951,0;-6.622,8.5266,0;-2.3507,8.6809,0;9.2965,17.3609,0;-14.9978,18.4688,0;1.4732,11.9024,0;5.4727,14.1394,0;-7.2663,9.2914,0;-1.5859,9.3252,0;8.5318,16.7166,0;-14.3535,17.704,0;.7084,11.2581,0;6.2374,14.7837,0;-7.9106,10.0562,0;-.8212,9.9695,0;7.767,16.0723,0;-13.7093,16.9392,0;-.0564,10.6138,0;7.0022,15.428,0;-8.5549,10.821,0;-13.065,16.1744,0;-9.1992,11.5857,0;-12.4207,15.4096,0;-9.8435,12.3505,0;-11.7764,14.6449,0;-10.4878,13.1153,0;-11.1321,13.8801,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;2.9149,13.6832,0;4.0309,12.3586,0;-.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;9.7392,18.3876,0;10.3835,17.6228,0;10.4437,18.3273,0;-16.0245,18.9114,0;-15.2597,19.5557,0;-15.9643,19.6159,0;2.5601,12.1643,0;1.9158,12.9291,0;4.3857,13.8775,0;5.03,13.1127,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;9.6187,16.9785,0;8.9744,17.7433,0;-14.6155,18.7909,0;-15.3802,18.1466,0;1.7953,11.52,0;1.151,12.2848,0;5.1505,14.5218,0;5.7948,13.757,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;8.8539,16.3342,0;8.2096,17.099,0;-13.9712,18.0261,0;-14.7359,17.3818,0;1.0305,10.8757,0;.3863,11.6405,0;5.9153,15.1661,0;6.5596,14.4013,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;8.0891,15.6899,0;7.4448,16.4547,0;-13.3269,17.2613,0;-14.0916,16.617,0;.2658,10.2314,0;-.3785,10.9962,0;6.6801,15.8104,0;7.3244,15.0456,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-11.394,14.967,0;-12.1588,14.3227,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-10.7497,14.2022,0;-11.5145,13.5579,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesDB02144_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02144_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02144_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02144_s0.sdf