CompChem-Database: details for selected entry

ChEBI185714_s0 (100309)

FormulaC43H83O13P
MW839.09
InChIKeyGRYRXZZDRGDRHB-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds140
Rotat_Bonds46
Unbranched_Chain16
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.85
logP8.5045
PSA219.32
MR227.075
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-795.31544
PM7_Total_Energy_ev-10423.89793
PM7_Electronic_Energy_ev-135628.54044
PM7_Dipole_Debye8.41727
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.965
PM7_LUMO_Energy_ev-0.51
PM7_COSMO_Area_square_ang811.36
PM7_COSMO_Volue_cubic_ang1157.48
PM7_Electron_Affinity_ev0.51
PM7_Ionization_Energy_ev9.965
PM7_Energy_Gap_ev9.455
PM7_Global_Hardness_ev4.7275
PM7_Global_Softness_ev0.21152829190904285
PM7_Chemical_Potential_ev-5.2375
PM7_Electronigativity_ev5.2375
PM7_Back_Donation_Energy_ev-1.181875
PM7_Electrophilicity_ev2.901259254362771
OPENEYE_Name[(2~{R})-2-heptadecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] heptadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38,39,40,35,36,31,32,27,28,23,24,19,20,15,16,11,12,41,42,43,1,2,3,4,5,6,7,8,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:9,10,13,14,17,18,21,22,25,26,29,30,33,34,37,38,39,40,35,36,31,32,27,28,23,24,19,20,15,16,11,12,41,42,43,1,2,3,4,5,6,7,8,44,45,47,48,49,50,51,52,46,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s37;s36s38;;;s41s42;d1;d2;;s3;s4;s5;s6;s7;;s1s41;s2s43;s8;s42;d46s52s55s56;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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:-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;-16.2864,19.9983,0;9.121,18.3453,0;-6.622,8.5266,0;-2.3507,8.6809,0;-15.6421,19.2335,0;8.3562,17.701,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-14.9978,18.4688,0;7.5914,17.0567,0;-7.9106,10.0562,0;-.8212,9.9695,0;-14.3535,17.704,0;6.8266,16.4125,0;-8.5549,10.821,0;-.0564,10.6138,0;-13.7093,16.9392,0;6.0618,15.7682,0;-9.1992,11.5857,0;.7084,11.2581,0;-13.065,16.1744,0;5.2971,15.1239,0;-9.8435,12.3505,0;1.4732,11.9024,0;-12.4207,15.4096,0;4.5323,14.4796,0;-10.4878,13.1153,0;2.238,12.5467,0;-11.7764,14.6449,0;3.7675,13.8353,0;-11.1321,13.8801,0;3.0027,13.191,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-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;-1.007,4.7578,0;-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;-.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;-16.6688,19.6762,0;-15.904,20.3205,0;-16.6086,20.3807,0;8.7988,18.7277,0;9.4431,17.9629,0;9.5033,18.6675,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.0286,8.2985,0;-2.6729,9.0633,0;-15.2597,19.5557,0;-16.0245,18.9114,0;8.6783,17.3187,0;8.034,18.0834,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.2638,8.9428,0;-1.9081,9.7076,0;-14.6154,18.7909,0;-15.3802,18.1466,0;7.9135,16.6744,0;7.2693,17.4391,0;-8.293,9.734,0;-7.5282,10.3783,0;-.499,9.5871,0;-1.1433,10.3519,0;-13.9712,18.0261,0;-14.7359,17.3818,0;7.1488,16.0301,0;6.5045,16.7948,0;-8.9373,10.4988,0;-8.1725,11.1431,0;.2658,10.2314,0;-.3785,10.9962,0;-13.3269,17.2613,0;-14.0916,16.617,0;6.384,15.3858,0;5.7397,16.1505,0;-9.5816,11.2636,0;-8.8168,11.9079,0;1.0305,10.8757,0;.3863,11.6405,0;-12.6826,16.4966,0;-13.4473,15.8523,0;4.9749,15.5063,0;5.6192,14.7415,0;-10.2259,12.0284,0;-9.4611,12.6727,0;1.7953,11.52,0;1.151,12.2848,0;-12.0383,15.7318,0;-12.8031,15.0875,0;4.2101,14.862,0;4.8544,14.0972,0;-10.8702,12.7932,0;-10.1054,13.4374,0;2.5601,12.1643,0;1.9158,12.9291,0;-11.394,14.967,0;-12.1588,14.3227,0;3.4454,14.2177,0;4.0897,13.4529,0;-11.5145,13.5579,0;-10.7497,14.2022,0;3.3249,12.8086,0;2.6806,13.5734,0;-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;-1.0948,5.2501,0;
DuplicatesChEBI185714_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185714_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185714_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185714_s0.sdf