CompChem-Database: details for selected entry

ChEBI185896_s0 (100480)

FormulaC46H85O12P
MW861.14
InChIKeyKNQSKOYIVAQKTO-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds144
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors7
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.62
logP9.8238
PSA202.25
MR239.874
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-696.92958
PM7_Total_Energy_ev-10521.66134
PM7_Electronic_Energy_ev-150303.1553
PM7_Dipole_Debye5.36814
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.009
PM7_LUMO_Energy_ev-0.694
PM7_COSMO_Area_square_ang747.62
PM7_COSMO_Volue_cubic_ang1246.75
PM7_Electron_Affinity_ev0.694
PM7_Ionization_Energy_ev9.009
PM7_Energy_Gap_ev8.315
PM7_Global_Hardness_ev4.1575
PM7_Global_Softness_ev0.24052916416115455
PM7_Chemical_Potential_ev-4.8515
PM7_Electronigativity_ev4.8515
PM7_Back_Donation_Energy_ev-1.039375
PM7_Electrophilicity_ev2.830673752254961
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] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C46H85O12P/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/h10,12,16,18,34,36,39,41-46,48-52H,3-9,11,13-15,17,19-33,35,37-38H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C46H85O12P/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/h10,12,16,18,34,36,39,41-46,48-52H,3-9,11,13-15,17,19-33,35,37-38H2,1-2H3,(H,53,54)/b12-10-,18-16-,36-34-/t39-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:15,14,22,21,27,23,31,17,34,3,36,1,38,16,40,2,42,4,43,41,39,37,18,35,24,33,28,29,32,25,30,19,26,5,20,6,44,45,46,7,8,9,10,11,12,13,47,49,50,51,52,53,48,54,55,58,56,57,59/E:(42,43)(44,45)(49,50)(51,52)(53,54)/F:15,14,22,21,27,23,31,17,34,3,36,1,38,16,40,2,42,4,43,41,39,37,18,35,24,33,28,29,32,25,30,19,26,5,20,6,44,45,46,7,8,9,10,11,12,13,47,49,50,51,52,53,54,48,55,58,56,57,59/E:(42,43)(44,45)(49,50)(51,52)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s8;s8;s9;s10;s11s12;;;s1s2;s3;s4;s5;s7;s14;s15;s17s21;s18;s19;s20;s22;s24;s25;s26;s27;s28s30;s29;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d7;;s8;s9;s10;s11;s12;;s6s44;s7s46;s13;s45;d48s54s57s58;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;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:-6.1175,11.2399,0;-5.4372,13.1206,0;-7.102,11.0643,0;-4.4527,13.2962,0;4.2404,7.0655,0;3.4757,6.4213,0;.7016,7.178,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-8.4627,7.3029,0;21.167,.9425,0;-5.7774,12.1803,0;-7.4422,10.1239,0;-3.8084,12.5314,0;5.1808,6.7254,0;.0573,7.9428,0;-8.1225,8.2432,0;20.2266,1.2826,0;-7.7823,9.1836,0;-3.1641,11.7666,0;6.1212,6.3852,0;-.587,8.7075,0;19.2863,1.6228,0;-2.5198,11.0019,0;7.0615,6.045,0;-1.2313,9.4723,0;18.3459,1.963,0;-1.8755,10.2371,0;8.0019,5.7049,0;17.4055,2.3032,0;8.9423,5.3647,0;16.4652,2.6433,0;9.8826,5.0245,0;15.5248,2.9835,0;10.823,4.6843,0;14.5844,3.3237,0;11.7634,4.3442,0;13.6441,3.6638,0;12.7037,4.004,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.6861,7.3536,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-5.7954,10.8575,0;-5.7593,13.503,0;-7.4241,11.4467,0;-4.2826,13.7664,0;4.1527,7.5578,0;3.5635,5.929,0;-.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;-7.9925,7.1328,0;-8.9329,7.4729,0;-8.6328,6.8327,0;20.9969,.4723,0;21.3371,1.4127,0;21.6372,.7724,0;-6.2475,12.3503,0;-5.3072,12.0102,0;-6.972,9.9539,0;-7.9123,10.294,0;-4.1908,12.2093,0;-3.426,12.8536,0;5.0107,6.2552,0;5.3509,7.1956,0;.4397,8.2649,0;-.3251,7.6206,0;-8.5927,8.4133,0;-7.6523,8.0731,0;20.3967,1.7528,0;20.0565,.8125,0;-7.3122,9.0135,0;-8.2525,9.3537,0;-3.5465,11.4445,0;-2.7817,12.0888,0;5.9511,5.915,0;6.2913,6.8554,0;-.2046,9.0297,0;-.9693,8.3854,0;19.4564,2.093,0;19.1162,1.1526,0;-2.9022,10.6797,0;-2.1374,11.324,0;6.8915,5.5749,0;7.2316,6.5152,0;-.8489,9.7945,0;-1.6136,9.1502,0;18.516,2.4332,0;18.1758,1.4928,0;-2.2579,9.9149,0;-1.4932,10.5592,0;7.8318,5.2347,0;8.172,6.175,0;17.5756,2.7733,0;17.2355,1.833,0;8.7722,4.8945,0;9.1124,5.8349,0;16.6353,3.1135,0;16.2951,2.1731,0;9.7125,4.5543,0;10.0527,5.4947,0;15.6949,3.4537,0;15.3547,2.5133,0;10.6529,4.2142,0;10.9931,5.1545,0;14.7545,3.7938,0;14.4144,2.8535,0;11.5933,3.874,0;11.9334,4.8144,0;13.8142,4.134,0;13.474,3.1937,0;12.5336,3.5338,0;12.8738,4.4742,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;1.3279,5.0904,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI185896_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185896_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185896_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185896_s0.sdf