CompChem-Database: details for selected entry

ChEBI186223_s0 (100770)

FormulaC45H87O13P
MW867.15
InChIKeyVWIICDLMPOBSLM-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds146
Rotat_Bonds48
Unbranched_Chain18
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.84
logP9.2847
PSA219.32
MR236.689
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-806.95635
PM7_Total_Energy_ev-10723.97189
PM7_Electronic_Energy_ev-130912.59354
PM7_Dipole_Debye6.63343
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.987
PM7_LUMO_Energy_ev-0.538
PM7_COSMO_Area_square_ang887.11
PM7_COSMO_Volue_cubic_ang1183.28
PM7_Electron_Affinity_ev0.538
PM7_Ionization_Energy_ev9.987
PM7_Energy_Gap_ev9.449
PM7_Global_Hardness_ev4.7245
PM7_Global_Softness_ev0.21166260979997883
PM7_Chemical_Potential_ev-5.2625
PM7_Electronigativity_ev5.2625
PM7_Back_Donation_Energy_ev-1.181125
PM7_Electrophilicity_ev2.9308822362154725
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] nonadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=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/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,34,33,38,37,41,40,42,39,36,35,31,32,27,28,23,24,19,20,15,16,11,12,43,44,45,1,2,3,4,5,6,7,8,46,47,49,50,51,52,53,48,54,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,38,37,41,40,42,39,36,35,31,32,27,28,23,24,19,20,15,16,11,12,43,44,45,1,2,3,4,5,6,7,8,46,47,49,50,51,52,53,54,48,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36s37;s38;s39s41;;;s43s44;d1;d2;;s3;s4;s5;s6;s7;;s1s43;s2s45;s8;s44;d48s54s57s58;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;s43;s44;s44;s45;s49;s50;s51;s52;s53;s54;/rC:2.9925,6.9948,0;-1.1062,6.6356,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-11.4149,18.8721,0;16.7585,18.5921,0;3.7572,7.6391,0;-1.7505,7.4004,0;-10.7706,18.1073,0;15.9937,17.9478,0;4.522,8.2834,0;-2.3948,8.1652,0;-10.1263,17.3425,0;15.2289,17.3035,0;5.2868,8.9277,0;-3.0391,8.9299,0;-9.482,16.5777,0;14.4641,16.6592,0;6.0516,9.572,0;-3.6834,9.6947,0;-8.8378,15.813,0;13.6993,16.0149,0;6.8163,10.2163,0;-4.3277,10.4595,0;-8.1935,15.0482,0;12.9346,15.3707,0;7.5811,10.8606,0;-4.972,11.2243,0;-7.5492,14.2834,0;12.1698,14.7264,0;8.3459,11.5049,0;-5.6163,11.9891,0;-6.9049,13.5186,0;11.405,14.0821,0;9.1107,12.1492,0;-6.2606,12.7538,0;10.6402,13.4378,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;-1.4464,5.6953,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;-.1218,6.8112,0;-1.1275,3.3488,0;-1.007,4.7578,0;-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;-11.7973,18.5499,0;-11.0325,19.1942,0;-11.7371,19.2545,0;17.0806,18.2097,0;16.4363,18.9745,0;17.1408,18.9143,0;4.0794,7.2567,0;3.4351,8.0215,0;-1.3681,7.7225,0;-2.1329,7.0782,0;-10.3882,18.4294,0;-11.153,17.7851,0;15.6715,18.3302,0;16.3158,17.5654,0;4.8442,7.901,0;4.1999,8.6658,0;-2.0124,8.4873,0;-2.7772,7.843,0;-9.744,17.6647,0;-10.5087,17.0204,0;14.9068,17.6859,0;15.551,16.9211,0;5.6089,8.5453,0;4.9646,9.3101,0;-2.6567,9.2521,0;-3.4215,8.6078,0;-9.0997,16.8999,0;-9.8644,16.2556,0;14.142,17.0416,0;14.7863,16.2768,0;6.3737,9.1896,0;5.7294,9.9544,0;-3.301,10.0169,0;-4.0658,9.3726,0;-8.4554,16.1351,0;-9.2201,15.4908,0;13.3772,16.3973,0;14.0215,15.6326,0;7.1385,9.8339,0;6.4942,10.5987,0;-3.9453,10.7817,0;-4.7101,10.1374,0;-8.5758,14.726,0;-7.8111,15.3703,0;12.6124,15.753,0;13.2567,14.9883,0;7.9033,10.4782,0;7.259,11.243,0;-4.5896,11.5464,0;-5.3544,10.9021,0;-7.9316,13.9613,0;-7.1668,14.6055,0;11.8476,15.1087,0;12.4919,14.344,0;8.668,11.1225,0;8.0238,11.8873,0;-5.2339,12.3112,0;-5.9987,11.6669,0;-7.2873,13.1965,0;-6.5225,13.8408,0;11.0829,14.4645,0;11.7272,13.6997,0;9.4328,11.7668,0;8.7885,12.5316,0;-5.8782,13.076,0;-6.643,12.4317,0;10.3181,13.8202,0;10.9624,13.0554,0;10.1976,12.4111,0;9.5533,13.1759,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186223_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186223_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186223_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186223_s0.sdf