CompChem-Database: details for selected entry

ChEBI185750_s0_p7 (100351)

FormulaC47H78O13P
MW882.1
InChIKeyLGAKJRNDBCRGAC-WMJAQAPNNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms140
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds140
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.42
logP8.7209
PSA219.32
MR243.459
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-732.05926
PM7_Total_Energy_ev-10846.35685
PM7_Electronic_Energy_ev-155703.89244
PM7_Dipole_Debye17.66124
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.296
PM7_LUMO_Energy_ev2.561
PM7_COSMO_Area_square_ang729.81
PM7_COSMO_Volue_cubic_ang1250.69
PM7_Electron_Affinity_ev-2.561
PM7_Ionization_Energy_ev6.296
PM7_Energy_Gap_ev8.857
PM7_Global_Hardness_ev4.4285
PM7_Global_Softness_ev0.2258100937111889
PM7_Chemical_Potential_ev-1.8675
PM7_Electronigativity_ev1.8675
PM7_Back_Donation_Energy_ev-1.107125
PM7_Electrophilicity_ev0.39376270181777123
OPENEYE_Name[(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=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/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,39,42-47,50-54H,3-5,7,9-10,15-16,20,24-38H2,1-2H3,(H,55,56)/p-1/fC47H78O13P/q-1
InChI_3D1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,39,42-47,50-54H,3-5,7,9-10,15-16,20,24-38H2,1-2H3,(H,55,56)/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t39-,42-,43-,44+,45+,46-,47-/m1/s1
AuxInfo1/1/N:22,21,33,27,39,9,34,5,28,23,10,1,6,2,25,24,3,7,4,26,11,8,12,30,29,36,35,41,40,44,42,43,37,38,31,32,45,46,47,13,14,15,16,17,18,19,20,48,49,51,52,53,54,55,50,56,57,60,58,59,61/E:(43,44)(45,46)(51,52)(53,54)(55,56)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;s18s19;;;s1s5;s2s7;s3s6;s4s8;s9s21;s10;s12;s11;s13;s14;s22;s28;s29;s30;s31;s32;s33s34;s35;s36;s37s40;s38;s41s43;;;s45s46;d13;d14;;s15;s16;s17;s18;s19;;s13s45;s14s47;s20;s46;d50s56s59s60;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;s43;s44;s44;s45;s45;s46;s46;s47;s51;s52;s53;s54;s55;/rC:6.413,13.7992,0;5.4727,14.1394,0;-11.096,16.5256,0;-11.4362,15.5852,0;6.7642,11.8303,0;-12.3846,18.0551,0;3.9431,12.8508,0;-10.1476,14.0557,0;7.7046,11.4901,0;-13.3691,17.8796,0;3.0027,13.191,0;-10.4878,13.1153,0;-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;-16.5906,21.7034,0;6.5886,12.8148,0;4.7079,13.4951,0;-11.7403,17.2904,0;-10.7919,14.8204,0;7.8801,10.5057,0;-14.0134,18.6443,0;-9.8435,12.3505,0;2.238,12.5467,0;-6.622,8.5266,0;-2.3507,8.6809,0;-15.9463,20.9387,0;-14.6577,19.4091,0;-9.1992,11.5857,0;1.4732,11.9024,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.302,20.1739,0;-8.5549,10.821,0;.7084,11.2581,0;-7.9106,10.0562,0;-.8212,9.9695,0;-.0564,10.6138,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-1.007,4.7578,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-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;-10.6038,16.6134,0;-11.9284,15.4974,0;6.3818,11.5082,0;-12.2145,18.5253,0;4.0309,12.3586,0;-9.6554,14.1435,0;8.0869,11.8123,0;-13.5392,17.4094,0;2.9149,13.6832,0;-10.98,13.0275,0;-.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;-16.2082,22.0256,0;-16.9729,21.3813,0;-16.9127,22.0858,0;6.0964,12.727,0;7.0808,12.9026,0;5.03,13.1127,0;4.3857,13.8775,0;-11.3579,17.6125,0;-12.1227,16.9682,0;-10.4095,15.1426,0;-11.1743,14.4983,0;7.3879,10.4179,0;8.3724,10.5935,0;-13.631,18.9665,0;-14.3958,18.3222,0;-9.4611,12.6727,0;-10.2259,12.0284,0;2.5601,12.1643,0;1.9158,12.9291,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-16.3287,20.6165,0;-15.5639,21.2608,0;-14.2753,19.7313,0;-15.0401,19.087,0;-8.8168,11.9079,0;-9.5816,11.2636,0;1.7953,11.52,0;1.151,12.2848,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-15.6844,19.8517,0;-14.9196,20.496,0;-8.1725,11.1431,0;-8.9373,10.4988,0;1.0305,10.8757,0;.3863,11.6405,0;-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;-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;
DuplicatesChEBI185750_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185750_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185750_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185750_s0_p7.sdf