CompChem-Database: details for selected entry

ChEBI187533_s0 (101950)

FormulaC46H89O13P
MW881.18
InChIKeyTYKFLBDWLSCVSF-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds149
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.33
logP9.6748
PSA219.32
MR241.496
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-811.58455
PM7_Total_Energy_ev-10873.75686
PM7_Electronic_Energy_ev-146166.31672
PM7_Dipole_Debye7.07175
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.978
PM7_LUMO_Energy_ev-0.525
PM7_COSMO_Area_square_ang872.29
PM7_COSMO_Volue_cubic_ang1222.57
PM7_Electron_Affinity_ev0.525
PM7_Ionization_Energy_ev9.978
PM7_Energy_Gap_ev9.453
PM7_Global_Hardness_ev4.7265
PM7_Global_Softness_ev0.21157304559399132
PM7_Chemical_Potential_ev-5.2515
PM7_Electronigativity_ev5.2515
PM7_Back_Donation_Energy_ev-1.181625
PM7_Electrophilicity_ev2.917407410345922
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] docosanoate
SMILESC(=O)(CCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C46H89O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(48)58-38(36-56-39(47)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h38,41-46,49-53H,3-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H89O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(48)58-38(36-56-39(47)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h38,41-46,49-53H,3-37H2,1-2H3,(H,54,55)/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,35,39,41,43,42,40,38,36,31,32,27,28,23,24,19,20,15,16,11,12,44,45,46,1,2,3,4,5,6,7,8,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,35,39,41,43,42,40,38,36,31,32,27,28,23,24,19,20,15,16,11,12,44,45,46,1,2,3,4,5,6,7,8,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31s33;s32;s34;s36;s37;s38;s39;s40;s41s42;;;s44s45;d1;d2;;s3;s4;s5;s6;s7;;s1s44;s2s46;s8;s45;d49s55s58s59;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;s45;s46;s50;s51;s52;s53;s54;s55;/rC:-1.7505,7.4004,0;2.2277,6.3505,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-10.7706,18.1073,0;18.288,19.8807,0;-2.3948,8.1652,0;2.9925,6.9948,0;-10.1263,17.3425,0;17.5232,19.2364,0;-3.0391,8.9299,0;3.7572,7.6391,0;-9.482,16.5777,0;16.7585,18.5921,0;-3.6834,9.6947,0;4.522,8.2834,0;-8.8377,15.813,0;15.9937,17.9478,0;-4.3277,10.4595,0;5.2868,8.9277,0;-8.1935,15.0482,0;15.2289,17.3035,0;-4.972,11.2243,0;6.0516,9.572,0;-7.5492,14.2834,0;14.4641,16.6592,0;-5.6163,11.9891,0;6.8163,10.2163,0;-6.9049,13.5186,0;13.6993,16.0149,0;-6.2606,12.7538,0;7.5811,10.8606,0;12.9346,15.3707,0;8.3459,11.5049,0;12.1698,14.7264,0;9.1107,12.1492,0;11.405,14.0821,0;9.8755,12.7935,0;10.6402,13.4378,0;-.1218,6.8112,0;-.2422,5.4021,0;.5225,6.0464,0;-2.0907,6.46,0;2.4033,5.3661,0;-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;-.7661,7.576,0;1.2873,6.6907,0;-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;-11.153,17.7851,0;-10.3882,18.4294,0;-11.0928,18.4897,0;18.6102,19.4983,0;17.9659,20.2631,0;18.6704,20.2029,0;-2.7772,7.843,0;-2.0124,8.4873,0;3.3146,6.6124,0;2.6703,7.3772,0;-9.7439,17.6647,0;-10.5087,17.0204,0;17.2011,19.6188,0;17.8454,18.854,0;-3.4215,8.6078,0;-2.6567,9.2521,0;4.0794,7.2567,0;3.4351,8.0215,0;-9.0996,16.8999,0;-9.8644,16.2556,0;16.4363,18.9745,0;17.0806,18.2097,0;-4.0658,9.3726,0;-3.301,10.0169,0;4.8442,7.901,0;4.1999,8.6658,0;-8.4554,16.1351,0;-9.2201,15.4908,0;15.6715,18.3302,0;16.3158,17.5654,0;-4.7101,10.1374,0;-3.9453,10.7817,0;5.6089,8.5453,0;4.9646,9.3101,0;-7.8111,15.3703,0;-8.5758,14.726,0;14.9068,17.6859,0;15.551,16.9211,0;-5.3544,10.9021,0;-4.5896,11.5464,0;6.3737,9.1896,0;5.7294,9.9544,0;-7.1668,14.6055,0;-7.9315,13.9613,0;14.142,17.0416,0;14.7863,16.2768,0;-5.9987,11.6669,0;-5.2339,12.3112,0;7.1385,9.8339,0;6.4942,10.5987,0;-6.5225,13.8408,0;-7.2873,13.1965,0;13.3772,16.3973,0;14.0215,15.6326,0;-6.643,12.4317,0;-5.8782,13.076,0;7.9033,10.4782,0;7.259,11.243,0;12.6124,15.753,0;13.2567,14.9883,0;8.668,11.1225,0;8.0238,11.8873,0;11.8476,15.1087,0;12.4919,14.344,0;9.4328,11.7668,0;8.7885,12.5316,0;11.0829,14.4645,0;11.7272,13.6997,0;10.1976,12.4111,0;9.5533,13.1759,0;10.3181,13.8202,0;10.9624,13.0554,0;-.5042,6.4891,0;.2606,7.1333,0;.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;
DuplicatesChEBI187533_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187533_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187533_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187533_s0.sdf