CompChem-Database: details for selected entry

ChEBI185996_s0 (100571)

FormulaC48H85O13P
MW901.17
InChIKeyNOBMOOAIMDOAJE-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain20
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.3
logP9.559
PSA219.32
MR249.214
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-723.27755
PM7_Total_Energy_ev-11062.74176
PM7_Electronic_Energy_ev-148500.30492
PM7_Dipole_Debye3.55085
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.511
PM7_LUMO_Energy_ev-0.598
PM7_COSMO_Area_square_ang847.19
PM7_COSMO_Volue_cubic_ang1233.69
PM7_Electron_Affinity_ev0.598
PM7_Ionization_Energy_ev9.511
PM7_Energy_Gap_ev8.913
PM7_Global_Hardness_ev4.4565
PM7_Global_Softness_ev0.22439133849433412
PM7_Chemical_Potential_ev-5.0545
PM7_Electronigativity_ev5.0545
PM7_Back_Donation_Energy_ev-1.114125
PM7_Electrophilicity_ev2.866371620105464
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] henicosanoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=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)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,40,43-48,51-55H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,40,43-48,51-55H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3,(H,56,57)/b8-6-,14-12-,22-18-,28-26-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,45,43,4,41,21,39,6,37,8,35,23,33,27,31,28,29,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,45,43,4,41,21,39,6,37,8,35,23,33,27,31,28,29,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24s27;s25;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;s46s47;d9;d10;;s11;s12;s13;s14;s15;;s9s46;s10s48;s16;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s46;s47;s47;s48;s52;s53;s54;s55;s56;s57;/rC:11.1235,12.8642,0;9.5939,11.5756,0;12.0638,12.524,0;8.6535,11.9158,0;12.415,10.5551,0;7.124,10.6272,0;13.3554,10.2149,0;6.1836,10.9674,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7065,8.246,0;15.5204,-10.4119,0;10.3587,12.2199,0;12.2394,11.5396,0;7.8888,11.2715,0;13.5309,9.2305,0;5.4188,10.3231,0;3.1245,8.3902,0;3.2788,4.1189,0;14.8761,-9.6472,0;4.6541,9.6788,0;3.8893,9.0345,0;3.9231,3.3541,0;14.2318,-8.8824,0;4.5674,2.5893,0;13.5875,-8.1176,0;5.2117,1.8245,0;12.9432,-7.3528,0;5.856,1.0598,0;12.2989,-6.588,0;6.5003,.295,0;11.6546,-5.8233,0;7.1446,-.4698,0;11.0103,-5.0585,0;7.7889,-1.2346,0;10.366,-4.2937,0;8.4331,-1.9994,0;9.7217,-3.5289,0;9.0774,-2.7641,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-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;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.0357,13.3564,0;9.6817,11.0834,0;12.4462,12.8462,0;8.5657,12.408,0;12.0326,10.2329,0;7.2118,10.135,0;13.7377,10.5371,0;6.0958,11.4596,0;-.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;13.2143,8.1582,0;14.1988,8.3338,0;13.7943,7.7538,0;15.138,-10.7341,0;15.9028,-10.0898,0;15.8425,-10.7943,0;10.6808,11.8375,0;10.0365,12.6023,0;11.7472,11.4518,0;12.7316,11.6273,0;8.2109,10.8891,0;7.5666,11.6539,0;13.0387,9.1427,0;14.0232,9.3182,0;5.741,9.9407,0;5.0967,10.7055,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;15.2585,-9.325,0;14.4937,-9.9693,0;4.9762,9.2964,0;4.3319,10.0612,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;14.6142,-8.5602,0;13.8494,-9.2045,0;4.9498,2.9115,0;4.185,2.2672,0;13.9699,-7.7954,0;13.2051,-8.4397,0;5.5941,2.1467,0;4.8293,1.5024,0;13.3256,-7.0307,0;12.5608,-7.675,0;6.2384,1.3819,0;5.4736,.7376,0;12.6813,-6.2659,0;11.9165,-6.9102,0;6.8827,.6171,0;6.1179,-.0272,0;12.037,-5.5011,0;11.2722,-6.1454,0;7.5269,-.1477,0;6.7622,-.792,0;10.6279,-5.3806,0;11.3927,-4.7363,0;8.1712,-.9124,0;7.4065,-1.5567,0;9.9836,-4.6158,0;10.7484,-3.9716,0;8.8155,-1.6772,0;8.0508,-2.3215,0;9.3393,-3.8511,0;10.1041,-3.2068,0;9.4598,-2.442,0;8.695,-3.0863,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.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;
DuplicatesChEBI185996_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185996_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185996_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185996_s0.sdf