CompChem-Database: details for selected entry

ChEBI190195_s0 (104288)

FormulaC45H77O13P
MW857.07
InChIKeyNRPXUYRMHLPEFZ-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds136
Rotat_Bonds43
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.75
logP8.1647
PSA219.32
MR234.319
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-690.47279
PM7_Total_Energy_ev-10585.07959
PM7_Electronic_Energy_ev-149235.59094
PM7_Dipole_Debye5.94387
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.508
PM7_LUMO_Energy_ev-0.553
PM7_COSMO_Area_square_ang725.26
PM7_COSMO_Volue_cubic_ang1132.43
PM7_Electron_Affinity_ev0.553
PM7_Ionization_Energy_ev9.508
PM7_Energy_Gap_ev8.955
PM7_Global_Hardness_ev4.4775
PM7_Global_Softness_ev0.22333891680625348
PM7_Chemical_Potential_ev-5.0305
PM7_Electronigativity_ev5.0305
PM7_Back_Donation_Energy_ev-1.119375
PM7_Electrophilicity_ev2.8258995254048016
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] (~{Z})-octadec-9-enoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=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/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(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)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(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)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,25-23-/t37-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:19,20,24,30,7,36,5,40,22,42,3,38,1,33,21,27,2,10,4,9,23,26,6,32,8,37,25,41,31,39,34,35,28,29,43,44,45,11,12,13,14,15,16,17,18,46,47,49,50,51,52,53,48,54,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:19,20,24,30,7,36,5,40,22,42,3,38,1,33,21,27,2,10,4,9,23,26,6,32,8,37,25,41,31,39,34,35,28,29,43,44,45,11,12,13,14,15,16,17,18,46,47,49,50,51,52,53,54,48,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;s13;s13;s14;s15;s16s17;;;s1s2;s3s5;s4s6;s7s19;s8;s9;s10;s11;s12;s20;s25;s26;s27;s28s31;s29;s30;s32;s33;s35;s36;s37s39;s38s40;;;s43s44;d11;d12;;s13;s14;s15;s16;s17;;s11s43;s12s45;s18;s44;d48s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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: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;7.7889,-1.2346,0;7.4487,-2.1749,0;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;6.9667,-7.8112,0;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;7.1446,-.4698,0;8.093,-2.9397,0;3.1245,8.3902,0;3.2788,4.1189,0;7.7315,-7.1669,0;4.6541,9.6788,0;6.5003,.295,0;8.7373,-3.7045,0;3.8893,9.0345,0;3.9231,3.3541,0;8.4963,-6.5226,0;5.856,1.0598,0;9.3816,-4.4693,0;4.5674,2.5893,0;9.2611,-5.8784,0;5.2117,1.8245,0;10.0259,-5.2341,0;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;8.2811,-1.1468,0;6.9564,-2.2627,0;-.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;7.2889,-8.1936,0;6.6446,-7.4288,0;6.5844,-8.1334,0;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;6.7622,-.792,0;7.5269,-.1477,0;8.4754,-2.6176,0;7.7106,-3.2619,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;7.4094,-6.7846,0;8.0537,-7.5493,0;4.9762,9.2964,0;4.3319,10.0612,0;6.1179,-.0272,0;6.8827,.6171,0;9.1197,-3.3824,0;8.3549,-4.0267,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;8.1742,-6.1403,0;8.8184,-6.905,0;5.4736,.7376,0;6.2384,1.3819,0;9.764,-4.1471,0;8.9992,-4.7914,0;4.9498,2.9115,0;4.185,2.2672,0;8.9389,-5.496,0;9.5832,-6.2607,0;4.8293,1.5024,0;5.5941,2.1467,0;10.348,-5.6165,0;10.4082,-4.9119,0;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;
DuplicatesChEBI190195_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190195_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190195_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190195_s0.sdf