CompChem-Database: details for selected entry

ChEBI183580_s0 (98385)

FormulaC40H77O12P
MW781.01
InChIKeyDLTLSYYLCZEPPY-SSTUQHAPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms53
Number_Rings1
Number_Bonds130
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.88
logP7.5836
PSA202.25
MR211.98
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-706.12253
PM7_Total_Energy_ev-9677.59232
PM7_Electronic_Energy_ev-119466.86185
PM7_Dipole_Debye6.50433
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.706
PM7_LUMO_Energy_ev-0.322
PM7_COSMO_Area_square_ang802.96
PM7_COSMO_Volue_cubic_ang1067.77
PM7_Electron_Affinity_ev0.322
PM7_Ionization_Energy_ev9.706
PM7_Energy_Gap_ev9.384
PM7_Global_Hardness_ev4.692
PM7_Global_Softness_ev0.21312872975277067
PM7_Chemical_Potential_ev-5.014
PM7_Electronigativity_ev5.014
PM7_Back_Donation_Energy_ev-1.173
PM7_Electrophilicity_ev2.679049019607843
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] (~{Z})-pentadec-9-enoate
SMILESC(=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/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/C40H77O12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-49-31-33(51-34(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h12,14,33,35-40,42-46H,3-11,13,15-32H2,1-2H3,(H,47,48)/f/h47H
InChI_3D1S/C40H77O12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-49-31-33(51-34(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)37(44)39(40)46/h12,14,33,35-40,42-46H,3-11,13,15-32H2,1-2H3,(H,47,48)/b14-12-/t33-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo1/1/N:11,10,16,15,21,20,24,17,26,12,27,1,28,2,29,13,30,31,18,32,22,33,25,34,23,35,19,36,14,37,38,39,40,3,4,5,6,7,8,9,41,43,44,45,46,47,42,48,51,52,49,50,53/E:(36,37)(38,39)(43,44)(45,46)(47,48)/F:11,10,16,15,21,20,24,17,26,12,27,1,28,2,29,13,30,31,18,32,22,33,25,34,23,35,19,36,14,37,38,39,40,3,4,5,6,7,8,9,41,43,44,45,46,47,48,42,51,52,49,50,53/E:(36,37)(38,39)(43,44)(45,46)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s2;s3;s10;s11;s12;s13;s14;s15s17;s16;s18;s19;s21;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;;s38s39;d3;;s4;s5;s6;s7;s8;;s3s40;s9;s37s38;s39;d42s48s50s52;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;s43;s44;s45;s46;s47;s48;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.4429,-5.6374,0;14.7718,17.0701,0;8.093,-2.9397,0;7.1446,-.4698,0;3.2788,4.1189,0;7.2077,-4.9931,0;14.007,16.4258,0;8.7373,-3.7045,0;6.5003,.295,0;3.9231,3.3541,0;7.9725,-4.3488,0;13.2422,15.7815,0;5.856,1.0598,0;4.5674,2.5893,0;12.4774,15.1372,0;5.2117,1.8245,0;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;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;6.7651,-6.0198,0;6.1208,-5.255,0;6.0605,-5.9595,0;14.4496,17.4525,0;15.0939,16.6877,0;15.1541,17.3923,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;3.6612,4.441,0;2.8964,3.7967,0;6.8856,-4.6107,0;7.5299,-5.3755,0;14.3291,16.0434,0;13.6848,16.8082,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;4.3055,3.6762,0;3.5407,3.0319,0;7.6503,-3.9664,0;8.2946,-4.7312,0;13.5643,15.3991,0;12.9201,16.1639,0;5.4736,.7376,0;6.2384,1.3819,0;4.9498,2.9115,0;4.185,2.2672,0;12.7996,14.7549,0;12.1553,15.5196,0;4.8293,1.5024,0;5.5941,2.1467,0;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;
DuplicatesChEBI183580_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183580_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183580_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183580_s0.sdf