CompChem-Database: details for selected entry

ChEBI185319_s0 (99955)

FormulaC46H87O12P
MW863.16
InChIKeyNSEUJPRFGHBWSM-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds146
Rotat_Bonds47
Unbranched_Chain22
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP11.19
logP9.7002
PSA202.25
MR240.348
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-725.80304
PM7_Total_Energy_ev-10549.62894
PM7_Electronic_Energy_ev-148584.57313
PM7_Dipole_Debye5.8003
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.608
PM7_LUMO_Energy_ev-0.361
PM7_COSMO_Area_square_ang787.75
PM7_COSMO_Volue_cubic_ang1151.43
PM7_Electron_Affinity_ev0.361
PM7_Ionization_Energy_ev9.608
PM7_Energy_Gap_ev9.247
PM7_Global_Hardness_ev4.6235
PM7_Global_Softness_ev0.21628636314480373
PM7_Chemical_Potential_ev-4.9845
PM7_Electronigativity_ev4.9845
PM7_Back_Donation_Energy_ev-1.155875
PM7_Electrophilicity_ev2.686843327565697
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-icosoxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C46H87O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,39,41-46,48-52H,3-9,11,13-15,17,19-38H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C46H87O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-37-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,39,41-46,48-52H,3-9,11,13-15,17,19-38H2,1-2H3,(H,53,54)/b12-10-,18-16-/t39-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:13,12,19,18,23,20,26,15,28,3,29,1,30,14,31,2,32,4,33,34,35,36,16,37,21,38,24,39,27,40,25,41,22,42,17,43,44,45,46,5,6,7,8,9,10,11,47,49,50,51,52,53,48,54,57,58,55,56,59/E:(42,43)(44,45)(49,50)(51,52)(53,54)/F:13,12,19,18,23,20,26,15,28,3,29,1,30,14,31,2,32,4,33,34,35,36,16,37,21,38,24,39,27,40,25,41,22,42,17,43,44,45,46,5,6,7,8,9,10,11,47,49,50,51,52,53,54,48,57,58,55,56,59/E:(42,43)(44,45)(49,50)(51,52)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;s6;s7;s8;s9s10;;;s1s2;s3;s4;s5;s12;s13;s15s18;s16;s17;s19;s21;s22;s23;s24s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;s44s45;d5;;s6;s7;s8;s9;s10;;s5s46;s11;s43s44;s45;d48s54s56s58;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;s49;s50;s51;s52;s53;s54;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;7.3056,-.661,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.2638,-6.7689,0;17.3476,20.2209,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;2.7956,4.6924,0;7.0286,-6.1246,0;16.5829,19.5766,0;7.7934,-5.4804,0;6.017,.8686,0;3.4399,3.9277,0;15.8181,18.9323,0;5.3728,1.6333,0;4.0842,3.1629,0;15.0533,18.288,0;4.7285,2.3981,0;14.2885,17.6437,0;13.5238,16.9994,0;12.759,16.3551,0;11.9942,15.7108,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-1.007,4.7578,0;-1.7718,4.1135,0;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;17.0255,20.6033,0;17.6698,19.8385,0;17.73,20.543,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;6.279,-.2184,0;7.0437,.4259,0;3.178,5.0146,0;2.4132,4.3703,0;6.7065,-5.7423,0;7.3508,-6.507,0;16.905,19.1942,0;16.2607,19.959,0;8.1155,-5.8627,0;7.4712,-5.098,0;5.6347,.5464,0;6.3994,1.1907,0;3.8223,4.2498,0;3.0575,3.6055,0;16.1402,18.5499,0;15.4959,19.3147,0;4.9904,1.3112,0;5.7551,1.9555,0;4.4666,3.485,0;3.7018,2.8407,0;15.3755,17.9056,0;14.7312,18.6704,0;4.3461,2.076,0;5.1108,2.7203,0;14.6107,17.2613,0;13.9664,18.0261,0;13.8459,16.617,0;13.2016,17.3818,0;13.0811,15.9727,0;12.4368,16.7375,0;12.3163,15.3284,0;11.6721,16.0932,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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;
DuplicatesChEBI185319_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185319_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185319_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185319_s0.sdf