CompChem-Database: details for selected entry

ChEBI184779_s0 (99474)

FormulaC43H71O13P
MW827
InChIKeyUEIHBUVTZHAVTN-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds128
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP6.11
logP7.1605
PSA219.32
MR224.231
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-655.25283
PM7_Total_Energy_ev-10257.42049
PM7_Electronic_Energy_ev-141931.38727
PM7_Dipole_Debye7.30803
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.188
PM7_LUMO_Energy_ev-0.55
PM7_COSMO_Area_square_ang672.24
PM7_COSMO_Volue_cubic_ang1192.87
PM7_Electron_Affinity_ev0.55
PM7_Ionization_Energy_ev9.188
PM7_Energy_Gap_ev8.638
PM7_Global_Hardness_ev4.319
PM7_Global_Softness_ev0.23153507756425099
PM7_Chemical_Potential_ev-4.869
PM7_Electronigativity_ev4.869
PM7_Back_Donation_Energy_ev-1.07975
PM7_Electrophilicity_ev2.744519680481593
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCC)CC=CCC=CCC
Canonical_SMILESCCCC/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)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C43H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(44)53-33-35(55-37(45)32-30-28-26-24-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h5,7,10-13,16-17,19-20,23,25,35,38-43,46-50H,3-4,6,8-9,14-15,18,21-22,24,26-34H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C43H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(44)53-33-35(55-37(45)32-30-28-26-24-21-14-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h5,7,10-13,16-17,19-20,23,25,35,38-43,46-50H,3-4,6,8-9,14-15,18,21-22,24,26-34H2,1-2H3,(H,51,52)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-/t35-,38-,39-,40+,41+,42-,43-/m1/s1
AuxInfo1/1/N:21,22,27,33,9,35,7,29,25,11,5,12,3,30,23,1,2,24,4,6,36,26,8,38,10,40,28,39,34,37,31,32,41,42,43,13,14,15,16,17,18,19,20,44,45,47,48,49,50,51,46,52,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:21,22,27,33,9,35,7,29,25,11,5,12,3,30,23,1,2,24,4,6,36,26,8,38,10,40,28,39,34,37,31,32,41,42,43,13,14,15,16,17,18,19,20,44,45,47,48,49,50,51,52,46,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;s15;s15;s16;s17;s18s19;;;s1s3;s2s4;s5s7;s6s8;s9s21;s10;s11;s12;s13;s14;s22;s28s31;s29s33;s30;s32;s36;s37;s38s39;;;s41s42;d13;d14;;s15;s16;s17;s18;s19;;s13s41;s14s43;s20;s42;d46s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;s47;s48;s49;s50;s51;s52;/rC:10.8158,12.4533,0;9.8755,12.7935,0;11.167,10.4844,0;8.3459,11.5049,0;12.1074,10.1442,0;7.4055,11.8451,0;12.4585,8.1753,0;5.876,10.5565,0;13.3989,7.8351,0;4.9356,10.8966,0;6.9655,-1.6014,0;7.3056,-.661,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7501,5.8662,0;3.0276,-2.3037,0;10.9914,11.4688,0;9.1107,12.1492,0;12.2829,9.1597,0;6.6408,11.2008,0;13.5745,6.8506,0;4.1708,10.2524,0;5.981,-1.7769,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;4.0121,-2.1281,0;3.4061,9.6081,0;4.9965,-1.9525,0;6.017,.8686,0;3.4399,3.9277,0;5.3728,1.6333,0;4.0842,3.1629,0;4.7285,2.3981,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.1982,12.7755,0;9.7877,13.2857,0;10.7846,10.1622,0;8.4337,11.0127,0;12.4897,10.4664,0;7.3177,12.3373,0;12.0761,7.8531,0;5.9638,10.0642,0;13.7813,8.1573,0;4.8478,11.3889,0;7.2876,-1.9838,0;7.7979,-.5732,0;-.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;13.2578,5.7784,0;14.2423,5.954,0;13.8379,5.3739,0;2.9398,-1.8115,0;3.1154,-2.7959,0;2.5354,-2.3915,0;10.4992,11.3811,0;11.4836,11.5566,0;9.4328,11.7668,0;8.7885,12.5316,0;11.7907,9.072,0;12.7752,9.2475,0;6.9629,10.8184,0;6.3186,11.5832,0;13.0822,6.7629,0;14.0667,6.9384,0;4.493,9.87,0;3.8487,10.6347,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;3.7282,9.2257,0;3.0839,9.9904,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;3.8223,4.2498,0;3.0575,3.6055,0;4.9904,1.3112,0;5.7551,1.9555,0;4.4666,3.485,0;3.7018,2.8407,0;4.3461,2.076,0;5.1108,2.7203,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI184779_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184779_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184779_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184779_s0.sdf