CompChem-Database: details for selected entry

ChEBI188133_s0 (102496)

FormulaC41H81O12P
MW797.06
InChIKeyGWYSAUQZMMEQIW-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms54
Number_Rings1
Number_Bonds135
Rotat_Bonds44
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP10.44
logP8.1977
PSA202.25
MR217.261
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-738.48602
PM7_Total_Energy_ev-9855.18043
PM7_Electronic_Energy_ev-122650.63917
PM7_Dipole_Debye6.49242
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.785
PM7_LUMO_Energy_ev-0.311
PM7_COSMO_Area_square_ang805.36
PM7_COSMO_Volue_cubic_ang1089.82
PM7_Electron_Affinity_ev0.311
PM7_Ionization_Energy_ev9.785
PM7_Energy_Gap_ev9.474
PM7_Global_Hardness_ev4.737
PM7_Global_Softness_ev0.21110407430863415
PM7_Chemical_Potential_ev-5.048
PM7_Electronigativity_ev5.048
PM7_Back_Donation_Energy_ev-1.18425
PM7_Electrophilicity_ev2.689709098585603
OPENEYE_Name[(1~{R})-1-(hexadecoxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] hexadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C41H81O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-50-32-34(33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36-41,43-47H,3-33H2,1-2H3,(H,48,49)/f/h48H
InChI_3D1S/C41H81O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-50-32-34(33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47)52-35(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36-41,43-47H,3-33H2,1-2H3,(H,48,49)/t34-,36-,37-,38+,39+,40-,41-/m1/s1
AuxInfo1/1/N:9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,31,28,32,25,33,22,34,19,35,16,36,13,37,10,38,39,40,41,1,2,3,4,5,6,7,42,44,45,46,47,48,43,49,52,53,50,51,54/E:(37,38)(39,40)(44,45)(46,47)(48,49)/F:9,8,12,11,15,14,18,17,21,20,24,23,27,26,30,29,31,28,32,25,33,22,34,19,35,16,36,13,37,10,38,39,40,41,1,2,3,4,5,6,7,42,44,45,46,47,48,49,43,52,53,50,51,54/E:(37,38)(39,40)(44,45)(46,47)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s30;s31;s32;s33;s34;s35;s36;s37;;;s39s40;d1;;s2;s3;s4;s5;s6;;s1s41;s7;s38s39;s40;d43s49s51s53;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;s44;s45;s46;s47;s48;s49;/rC:2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.2536,-5.9856,0;14.7718,17.0701,0;3.2788,4.1189,0;6.0183,-5.3413,0;14.007,16.4258,0;3.9231,3.3541,0;6.7831,-4.697,0;13.2422,15.7815,0;4.5674,2.5893,0;7.5479,-4.0527,0;12.4774,15.1372,0;5.2117,1.8245,0;8.3127,-3.4084,0;11.7126,14.4929,0;5.856,1.0598,0;9.0774,-2.7641,0;10.9479,13.8487,0;6.5003,.295,0;8.4331,-1.9994,0;10.1831,13.2044,0;7.1446,-.4698,0;7.7889,-1.2346,0;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;-.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;4.9314,-5.6032,0;5.5757,-6.368,0;4.8712,-6.3078,0;14.4496,17.4525,0;15.0939,16.6877,0;15.1541,17.3923,0;2.8964,3.7967,0;3.6612,4.441,0;6.3405,-5.7237,0;5.6962,-4.9589,0;14.3291,16.0434,0;13.6848,16.8082,0;3.5407,3.0319,0;4.3055,3.6762,0;7.1053,-5.0794,0;6.461,-4.3146,0;13.5643,15.3991,0;12.9201,16.1639,0;4.185,2.2672,0;4.9498,2.9115,0;7.87,-4.4351,0;7.2257,-3.6703,0;12.7996,14.7549,0;12.1553,15.5196,0;4.8293,1.5024,0;5.5941,2.1467,0;8.6348,-3.7908,0;7.9905,-3.026,0;12.0348,14.1106,0;11.3905,14.8753,0;5.4736,.7376,0;6.2384,1.3819,0;9.4598,-2.442,0;9.3996,-3.1465,0;11.27,13.4663,0;10.6257,14.231,0;6.1179,-.0272,0;6.8827,.6171,0;8.8155,-1.6772,0;8.0508,-2.3215,0;10.5052,12.822,0;9.8609,13.5868,0;6.7622,-.792,0;7.527,-.1477,0;8.1712,-.9124,0;7.4065,-1.5567,0;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;
DuplicatesChEBI188133_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188133_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188133_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188133_s0.sdf