CompChem-Database: details for selected entry

ChEBI186222_s0 (100769)

FormulaC49H93O12P
MW905.24
InChIKeyDEASLDPYDLVOLW-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds155
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP12.67
logP10.8705
PSA202.25
MR254.769
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-740.75386
PM7_Total_Energy_ev-10999.36226
PM7_Electronic_Energy_ev-164086.35612
PM7_Dipole_Debye6.40262
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.586
PM7_LUMO_Energy_ev-0.464
PM7_COSMO_Area_square_ang799.23
PM7_COSMO_Volue_cubic_ang1284.68
PM7_Electron_Affinity_ev0.464
PM7_Ionization_Energy_ev9.586
PM7_Energy_Gap_ev9.122
PM7_Global_Hardness_ev4.561
PM7_Global_Softness_ev0.21925016443762332
PM7_Chemical_Potential_ev-5.025
PM7_Electronigativity_ev5.025
PM7_Back_Donation_Energy_ev-1.14025
PM7_Electrophilicity_ev2.768101841701381
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-octadecoxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C49H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,44-49,51-55H,3-10,12,14-16,18,20-41H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C49H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,44-49,51-55H,3-10,12,14-16,18,20-41H2,1-2H3,(H,56,57)/b13-11-,19-17-/t42-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:12,13,18,19,23,24,20,27,15,30,3,33,1,35,14,36,2,37,4,38,16,21,25,28,39,31,40,34,41,32,42,29,43,26,44,22,45,17,46,47,48,49,5,6,7,8,9,10,11,50,52,53,54,55,56,51,57,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)(56,57)/F:12,13,18,19,23,24,20,27,15,30,3,33,1,35,14,36,2,37,4,38,16,21,25,28,39,31,40,34,41,32,42,29,43,26,44,22,45,17,46,47,48,49,5,6,7,8,9,10,11,50,52,53,54,55,56,57,51,60,61,58,59,62/E:(45,46)(47,48)(52,53)(54,55)/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;s6;s7;s8;s9s10;;;s1s2;s3;s4;s5;s12;s13;s15;s16;s17;s18s20;s19;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31s32;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;;;s47s48;d5;;s6;s7;s8;s9;s10;;s5s49;s11;s46s47;s48;d51s57s59s61;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;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;s46;s47;s47;s48;s48;s49;s52;s53;s54;s55;s56;s57;/rC:11.3144,-6.7636,0;10.0259,-5.2341,0;10.9743,-7.704,0;10.366,-4.2937,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.6922,-11.8174,0;16.3013,18.3587,0;10.6701,-5.9988,0;9.9898,-7.8796,0;9.7217,-3.5289,0;3.2788,4.1189,0;10.5166,-10.833,0;15.5365,17.7144,0;10.1654,-8.864,0;9.0774,-2.7641,0;3.9231,3.3541,0;10.341,-9.8485,0;14.7718,17.0701,0;8.4331,-1.9994,0;4.5674,2.5893,0;14.007,16.4258,0;7.7889,-1.2346,0;5.2117,1.8245,0;13.2422,15.7815,0;7.1446,-.4698,0;5.856,1.0598,0;12.4774,15.1372,0;6.5003,.295,0;11.7126,14.4929,0;10.9479,13.8487,0;10.1831,13.2044,0;9.4183,12.5601,0;8.6535,11.9158,0;7.8888,11.2715,0;7.124,10.6272,0;6.3592,9.9829,0;5.5944,9.3386,0;4.8296,8.6943,0;4.0649,8.05,0;3.3001,7.4057,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;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;1.65,4.7081,0;-.6443,2.7752,0;2.5353,6.7614,0;-.5238,4.1843,0;-1.2886,3.54,0;11.8067,-6.6758,0;9.5336,-5.3219,0;11.2964,-8.0864,0;10.8583,-4.2059,0;-.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;10.1999,-11.9052,0;11.1844,-11.7296,0;10.7799,-12.3097,0;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;10.2878,-6.321,0;11.0525,-5.6767,0;9.4976,-7.9674,0;9.902,-7.3873,0;9.3393,-3.8511,0;10.1041,-3.2068,0;3.6612,4.441,0;2.8964,3.7967,0;11.0088,-10.7452,0;10.0243,-10.9208,0;15.8587,17.332,0;15.2144,18.0968,0;9.6732,-8.9518,0;10.6576,-8.7762,0;8.695,-3.0863,0;9.4598,-2.442,0;4.3055,3.6762,0;3.5407,3.0319,0;10.8332,-9.7607,0;9.8487,-9.9363,0;15.0939,16.6877,0;14.4496,17.4525,0;8.0508,-2.3215,0;8.8155,-1.6772,0;4.9498,2.9115,0;4.185,2.2672,0;14.3291,16.0434,0;13.6848,16.8082,0;7.4065,-1.5567,0;8.1712,-.9124,0;5.5941,2.1467,0;4.8293,1.5024,0;13.5643,15.3991,0;12.9201,16.1639,0;6.7622,-.792,0;7.5269,-.1477,0;6.2384,1.3819,0;5.4736,.7376,0;12.7996,14.7549,0;12.1553,15.5196,0;6.1179,-.0272,0;6.8827,.6171,0;12.0348,14.1106,0;11.3905,14.8753,0;11.27,13.4663,0;10.6257,14.231,0;10.5052,12.822,0;9.8609,13.5868,0;9.7405,12.1777,0;9.0962,12.9425,0;8.9757,11.5334,0;8.3314,12.2982,0;8.2109,10.8891,0;7.5666,11.6539,0;7.4461,10.2448,0;6.8018,11.0096,0;6.6813,9.6005,0;6.0371,10.3653,0;5.9166,8.9562,0;5.2723,9.721,0;5.1518,8.3119,0;4.5075,9.0767,0;4.387,7.6676,0;3.7427,8.4324,0;3.6222,7.0233,0;2.9779,7.7881,0;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;
DuplicatesChEBI186222_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186222_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186222_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186222_s0.sdf