CompChem-Database: details for selected entry

ChEBI186244_s0 (100790)

FormulaC46H89O12P
MW865.18
InChIKeyRCEAUUZUXJUNBT-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds148
Rotat_Bonds48
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP12.33
logP10.2718
PSA202.25
MR240.822
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-750.00085
PM7_Total_Energy_ev-10577.25018
PM7_Electronic_Energy_ev-157695.87722
PM7_Dipole_Debye3.16256
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.391
PM7_LUMO_Energy_ev-0.65
PM7_COSMO_Area_square_ang736.84
PM7_COSMO_Volue_cubic_ang1242.68
PM7_Electron_Affinity_ev0.65
PM7_Ionization_Energy_ev9.391
PM7_Energy_Gap_ev8.741
PM7_Global_Hardness_ev4.3705
PM7_Global_Softness_ev0.22880677268047134
PM7_Chemical_Potential_ev-5.0205
PM7_Electronigativity_ev5.0205
PM7_Back_Donation_Energy_ev-1.092625
PM7_Electrophilicity_ev2.8835854307287496
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-icos-1-enoxy]ethyl] heptadecanoate
SMILESC(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[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/C46H89O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,39,41-46,48-52H,3-33,35,37-38H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C46H89O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,39,41-46,48-52H,3-33,35,37-38H2,1-2H3,(H,53,54)/b36-34-/t39-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:11,10,15,14,19,18,23,22,27,26,31,30,35,34,39,38,42,41,43,40,36,32,37,28,33,24,29,20,25,16,21,12,17,1,13,2,44,45,46,3,4,5,6,7,8,9,47,49,50,51,52,53,48,54,55,58,56,57,59/E:(42,43)(44,45)(49,50)(51,52)(53,54)/F:11,10,15,14,19,18,23,22,27,26,31,30,35,34,39,38,42,41,43,40,36,32,37,28,33,24,29,20,25,16,21,12,17,1,13,2,44,45,46,3,4,5,6,7,8,9,47,49,50,51,52,53,54,48,55,58,56,57,59/E:(42,43)(44,45)(49,50)(51,52)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s3;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;s36;s37s38;s39;s40s42;;;s44s45;d3;;s4;s5;s6;s7;s8;;s2s44;s3s46;s9;s45;d48s54s57s58;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s49;s50;s51;s52;s53;s54;/rC:3.7572,7.6391,0;2.9925,6.9948,0;.2184,7.7516,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-10.0903,19.988,0;20.6838,1.5161,0;4.6976,7.299,0;-.4259,8.5163,0;-9.446,19.2232,0;19.7434,1.8562,0;5.638,6.9588,0;-1.0702,9.2811,0;-8.8017,18.4585,0;18.803,2.1964,0;6.5783,6.6186,0;-1.7145,10.0459,0;-8.1574,17.6937,0;17.8627,2.5366,0;7.5187,6.2784,0;-2.3588,10.8107,0;-7.5131,16.9289,0;16.9223,2.8767,0;8.459,5.9383,0;-3.0031,11.5755,0;-6.8688,16.1641,0;15.982,3.2169,0;9.3994,5.5981,0;-3.6474,12.3402,0;-6.2245,15.3994,0;15.0416,3.5571,0;10.3398,5.2579,0;-4.2916,13.105,0;-5.5802,14.6346,0;14.1012,3.8973,0;11.2801,4.9178,0;-4.9359,13.8698,0;13.1609,4.2374,0;12.2205,4.5776,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;1.2029,7.9271,0;-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;3.6694,8.1314,0;3.0802,6.5026,0;-.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;-10.4727,19.6659,0;-9.7079,20.3102,0;-10.4124,20.3704,0;20.5137,1.0459,0;20.8539,1.9862,0;21.154,1.346,0;4.5275,6.8288,0;4.8677,7.7691,0;-.8083,8.1942,0;-.0435,8.8385,0;-9.0636,19.5454,0;-9.8284,18.9011,0;19.9135,2.3264,0;19.5733,1.386,0;5.4679,6.4886,0;5.808,7.429,0;-1.4526,8.959,0;-.6878,9.6033,0;-8.4193,18.7806,0;-9.1841,18.1363,0;18.9731,2.6666,0;18.633,1.7262,0;6.4082,6.1484,0;6.7484,7.0888,0;-2.0969,9.7238,0;-1.3321,10.368,0;-7.775,18.0158,0;-8.5398,17.3715,0;18.0328,3.0068,0;17.6926,2.0664,0;7.3486,5.8083,0;7.6888,6.7486,0;-2.7412,10.4885,0;-1.9764,11.1328,0;-7.1307,17.2511,0;-7.8955,16.6068,0;17.0924,3.3469,0;16.7522,2.4066,0;8.289,5.4681,0;8.6291,6.4085,0;-3.3854,11.2533,0;-2.6207,11.8976,0;-6.4864,16.4863,0;-7.2512,15.842,0;16.152,3.6871,0;15.8119,2.7467,0;9.2293,5.1279,0;9.5695,6.0683,0;-4.0297,12.0181,0;-3.265,12.6624,0;-5.8421,15.7215,0;-6.6069,15.0772,0;15.2117,4.0273,0;14.8715,3.0869,0;10.1697,4.7878,0;10.5099,5.7281,0;-4.674,12.7829,0;-3.9093,13.4272,0;-5.1978,14.9567,0;-5.9626,14.3124,0;14.2713,4.3674,0;13.9311,3.4271,0;11.1101,4.4476,0;11.4502,5.3879,0;-5.3183,13.5476,0;-4.5535,14.1919,0;13.331,4.7076,0;12.9908,3.7672,0;12.0504,4.1074,0;12.3906,5.0478,0;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;
DuplicatesChEBI186244_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186244_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186244_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186244_s0.sdf