CompChem-Database: details for selected entry

ChEBI187451_s0 (101873)

FormulaC46H89O12P
MW865.18
InChIKeyWAQBBBWUGHHRNI-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds148
Rotat_Bonds48
Unbranched_Chain20
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP11.85
logP9.9242
PSA202.25
MR240.822
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-744.14075
PM7_Total_Energy_ev-10577.21934
PM7_Electronic_Energy_ev-151158.50767
PM7_Dipole_Debye6.17135
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.69
PM7_LUMO_Energy_ev-0.32
PM7_COSMO_Area_square_ang782.23
PM7_COSMO_Volue_cubic_ang1213.37
PM7_Electron_Affinity_ev0.32
PM7_Ionization_Energy_ev9.69
PM7_Energy_Gap_ev9.37
PM7_Global_Hardness_ev4.685
PM7_Global_Softness_ev0.21344717182497333
PM7_Chemical_Potential_ev-5.005
PM7_Electronigativity_ev5.005
PM7_Back_Donation_Energy_ev-1.17125
PM7_Electrophilicity_ev2.6734284951974385
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] (~{Z})-nonadec-9-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)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/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(47)57-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)37-55-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,39,41-46,48-52H,3-18,20,22-38H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C46H89O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(47)57-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)37-55-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,39,41-46,48-52H,3-18,20,22-38H2,1-2H3,(H,53,54)/b21-19-/t39-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:10,11,15,16,20,21,25,26,29,30,28,31,23,32,18,33,13,34,2,35,1,36,12,37,17,38,22,39,27,40,24,41,19,42,14,43,44,45,46,3,4,5,6,7,8,9,47,49,50,51,52,53,48,54,57,58,55,56,59/E:(42,43)(44,45)(49,50)(51,52)(53,54)/F:10,11,15,16,20,21,25,26,29,30,28,31,23,32,18,33,13,34,2,35,1,36,12,37,17,38,22,39,27,40,24,41,19,42,14,43,44,45,46,3,4,5,6,7,8,9,47,49,50,51,52,53,54,48,57,58,55,56,59/E:(42,43)(44,45)(49,50)(51,52)/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25s28;s26;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;s44s45;d3;;s4;s5;s6;s7;s8;;s3s46;s9;s43s44;s45;d48s54s56s58;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:7.7889,-1.2346,0;7.4487,-2.1749,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4115,-3.7552,0;16.3013,18.3587,0;7.1446,-.4698,0;6.4642,-2.3505,0;3.2788,4.1189,0;-.427,-3.5796,0;15.5365,17.7144,0;6.5003,.295,0;5.4798,-2.5261,0;3.9231,3.3541,0;.5574,-3.404,0;14.7718,17.0701,0;5.856,1.0598,0;4.4953,-2.7017,0;4.5674,2.5893,0;1.5419,-3.2285,0;14.007,16.4258,0;5.2117,1.8245,0;3.5108,-2.8773,0;2.5264,-3.0529,0;13.2422,15.7815,0;12.4774,15.1372,0;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;8.2811,-1.1468,0;7.7708,-2.5573,0;-.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;-1.4993,-3.263,0;-1.3237,-4.2475,0;-1.9037,-3.843,0;15.9792,18.7411,0;16.6235,17.9763,0;16.6837,18.6809,0;6.7622,-.792,0;7.5269,-.1477,0;6.3764,-1.8583,0;6.552,-2.8428,0;3.6612,4.441,0;2.8964,3.7967,0;-.3392,-4.0719,0;-.5148,-3.0874,0;15.8587,17.332,0;15.2144,18.0968,0;6.1179,-.0272,0;6.8827,.6171,0;5.392,-2.0339,0;5.5675,-3.0184,0;4.3055,3.6762,0;3.5407,3.0319,0;.6452,-3.8963,0;.4696,-2.9118,0;15.0939,16.6877,0;14.4496,17.4525,0;5.4736,.7376,0;6.2384,1.3819,0;4.4075,-2.2095,0;4.5831,-3.1939,0;4.9498,2.9115,0;4.185,2.2672,0;1.6297,-3.7207,0;1.4541,-2.7362,0;14.3291,16.0434,0;13.6848,16.8082,0;4.8293,1.5024,0;5.5941,2.1467,0;3.423,-2.3851,0;3.5986,-3.3695,0;2.6142,-3.5451,0;2.4386,-2.5606,0;13.5643,15.3991,0;12.9201,16.1639,0;12.7996,14.7549,0;12.1553,15.5196,0;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;
DuplicatesChEBI187451_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187451_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187451_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187451_s0.sdf