CompChem-Database: details for selected entry

ChEBI191354_s0 (105185)

FormulaC43H74O13P
MW830.02
InChIKeyUCRVYUGOFYNFFW-UNUDKCCYNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms132
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds132
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.76
logP7.6085
PSA219.32
MR225.179
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-767.34049
PM7_Total_Energy_ev-10302.16638
PM7_Electronic_Energy_ev-141968.25313
PM7_Dipole_Debye18.99295
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.048
PM7_LUMO_Energy_ev2.561
PM7_COSMO_Area_square_ang698.73
PM7_COSMO_Volue_cubic_ang1120.6
PM7_Electron_Affinity_ev-2.561
PM7_Ionization_Energy_ev6.048
PM7_Energy_Gap_ev8.609
PM7_Global_Hardness_ev4.3045
PM7_Global_Softness_ev0.23231501916598907
PM7_Chemical_Potential_ev-1.7435
PM7_Electronigativity_ev1.7435
PM7_Back_Donation_Energy_ev-1.076125
PM7_Electrophilicity_ev0.3530946974096875
OPENEYE_Name[(2~{R})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38-43,46-50H,3-4,6,8-10,12,15,19-34H2,1-2H3,(H,51,52)/p-1/fC43H74O13P/q-1
InChI_3D1S/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38-43,46-50H,3-4,6,8-10,12,15,19-34H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1
AuxInfo1/1/N:17,18,21,27,5,33,3,35,19,29,1,23,2,7,20,8,4,6,24,22,30,28,36,34,40,39,37,38,31,32,25,26,41,42,43,9,10,11,12,13,14,15,16,45,46,48,49,50,51,52,44,47,53,56,54,55,57/E:(39,40)(41,42)(47,48)(49,50)(51,52)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;s14s15;;;s1s3;s2s4;s5s17;s6;s7;s8;s9;s10;s18;s22;s23;s24;s25;s26;s27;s28;s29s33;s30;s31;s32;s34s38;s36s37;;;s41s42;;d9;d10;;s11;s12;s13;s14;s15;s9s41;s10s43;s16;s42;s44d47s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s48;s49;s50;s51;s52;/rC:6.413,13.7992,0;5.4727,14.1394,0;6.7642,11.8303,0;3.9431,12.8508,0;7.7046,11.4901,0;3.0027,13.191,0;-10.7919,14.8204,0;-11.1321,13.8801,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.0557,9.5212,0;-14.6577,19.4091,0;6.5886,12.8148,0;4.7079,13.4951,0;7.8801,10.5057,0;2.238,12.5467,0;-11.4362,15.5852,0;-10.4878,13.1153,0;-6.622,8.5266,0;-2.3507,8.6809,0;-14.0134,18.6443,0;1.4732,11.9024,0;-12.0805,16.35,0;-9.8435,12.3505,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-13.3691,17.8796,0;.7084,11.2581,0;-12.7248,17.1148,0;-9.1992,11.5857,0;-7.9106,10.0562,0;-.8212,9.9695,0;-.0564,10.6138,0;-8.5549,10.821,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-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;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;6.7954,14.1214,0;5.3849,14.6316,0;6.3818,11.5082,0;4.0309,12.3586,0;8.0869,11.8123,0;2.9149,13.6832,0;-10.2997,14.9082,0;-11.6243,13.7923,0;-.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;7.5635,9.4334,0;8.548,9.609,0;8.1435,9.029,0;-15.0401,19.087,0;-14.2753,19.7313,0;-14.9798,19.7915,0;6.0964,12.727,0;7.0808,12.9026,0;5.03,13.1127,0;4.3857,13.8775,0;7.3879,10.4179,0;8.3724,10.5935,0;2.5601,12.1643,0;1.9158,12.9291,0;-11.8186,15.2631,0;-11.0538,15.9074,0;-10.1054,13.4374,0;-10.8702,12.7931,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-13.631,18.9665,0;-14.3958,18.3222,0;1.7953,11.52,0;1.151,12.2848,0;-12.4629,16.0278,0;-11.6981,16.6721,0;-9.4611,12.6727,0;-10.2259,12.0284,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-12.9867,18.2017,0;-13.7515,17.5574,0;1.0305,10.8757,0;.3863,11.6405,0;-13.1072,16.7926,0;-12.3424,17.4369,0;-8.8168,11.9079,0;-9.5816,11.2636,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;.2658,10.2314,0;-.3785,10.9962,0;-8.1725,11.1431,0;-8.9373,10.4988,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI191354_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191354_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191354_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191354_s0.sdf