CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185677_s0_t1 (100277)

Formula C₄₅H₆₈O₁₀

MW 769.03

InChIKey PZIASBTYWDJJGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 123

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.28

logP 7.7649

PSA 151.98

MR 221.436

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.54941

PM7_Total_Energy_ev -9395.52012

PM7_Electronic_Energy_ev -129641.64202

PM7_Dipole_Debye 5.33981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 659.81

PM7_COSMO_Volue_cubic_ang 1044.24

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 2.408259199483538

OPENEYE_Name [(1~{S})-1-[[(2~{E},6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-2,6,9,12,15-pentaenoyl]oxymethyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC=CCC)CC=CCCC=CC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)/C=C/CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,31,33,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-30,32,34-37H2,1-2H3

InChI_3D 1S/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,31,33,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-30,32,34-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,33-31+/t38-,39-,42+,43+,44+,45-/m1/s1

AuxInfo 1/0/N:26,27,36,37,16,17,12,13,32,33,8,9,4,5,29,30,2,6,1,10,28,34,3,14,7,18,31,38,11,41,15,42,35,39,40,43,44,45,24,19,20,22,21,23,25,52,46,47,50,49,51,53,55,54,48/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;s11;w12;w13;w14;;;;s21;s21;s22;s23;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;w15s19;s16s26;s17s27;s18;s20;s24;s38;s39s41;;;s43s44;d19;d20;s24s25;s21;s22;s23;s40;s19s43;s20s45;s25s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s49;s50;s51;s52;/rC:4.3763,13.5313,0;5.3618,13.7011,0;3.6849,11.6547,0;6.6413,12.164,0;8.9823,-1.0587,0;10.5195,.2208,0;2.6994,11.4849,0;7.6268,12.3338,0;9.1521,-2.0442,0;10.3497,1.2063,0;2.008,9.6082,0;8.9063,10.7966,0;7.615,-3.3237,0;8.473,1.8977,0;1.6622,8.6699,0;9.8918,10.9664,0;7.7848,-4.3092,0;8.3032,2.8832,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.1714,9.4293,0;6.2476,-5.5888,0;4.0306,12.593,0;6.0016,12.9326,0;9.7509,-.419,0;2.3537,10.5466,0;8.2666,11.5652,0;8.3835,-2.684,0;9.4114,1.552,0;2.302,7.9013,0;10.5316,10.1978,0;7.0162,-4.949,0;7.3649,3.2289,0;4.5499,4.2661,0;-1.4725,3.1448,0;6.4266,3.5746,0;5.4882,3.9203,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;4.0564,13.9156,0;5.5346,14.1703,0;4.0048,11.2704,0;6.4685,11.6948,0;8.5132,-.8859,0;10.9886,.048,0;2.3795,11.8692,0;7.7997,12.8029,0;9.6213,-2.2171,0;10.734,1.5262,0;1.5388,9.7811,0;2.4771,9.4354,0;8.7335,10.3275,0;7.1458,-3.1509,0;8.0887,1.5778,0;1.1695,8.585,0;10.0647,11.4356,0;8.2539,-4.4821,0;8.6875,3.2031,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.7871,9.1094,0;11.5556,9.7492,0;11.4913,9.045,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;4.4998,12.4202,0;3.5614,12.7659,0;5.6173,12.6127,0;6.3858,13.2524,0;10.0708,-.8032,0;9.431,-.0347,0;2.8228,10.3737,0;1.8845,10.7194,0;7.8823,11.2453,0;8.6509,11.8851,0;8.0637,-2.2997,0;8.7034,-3.0683,0;9.2385,1.0828,0;9.5842,2.0212,0;2.7948,7.9862,0;10.1473,9.8779,0;10.9159,10.5177,0;6.6963,-4.5647,0;7.3361,-5.3333,0;7.1921,2.7598,0;7.5378,3.6981,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2537,3.1055,0;6.5994,4.0438,0;5.6611,4.3895,0;5.3154,3.4512,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI185677_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t1.sdf

Formula	C₄₅H₆₈O₁₀
MW	769.03
InChIKey	PZIASBTYWDJJGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	123
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.28
logP	7.7649
PSA	151.98
MR	221.436
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.54941
PM7_Total_Energy_ev	-9395.52012
PM7_Electronic_Energy_ev	-129641.64202
PM7_Dipole_Debye	5.33981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	659.81
PM7_COSMO_Volue_cubic_ang	1044.24
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	2.408259199483538
OPENEYE_Name	[(1~{S})-1-[[(2~{E},6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-2,6,9,12,15-pentaenoyl]oxymethyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC=CCC)CC=CCCC=CC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)/C=C/CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,31,33,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-30,32,34-37H2,1-2H3
InChI_3D	1S/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,31,33,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-30,32,34-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,33-31+/t38-,39-,42+,43+,44+,45-/m1/s1
AuxInfo	1/0/N:26,27,36,37,16,17,12,13,32,33,8,9,4,5,29,30,2,6,1,10,28,34,3,14,7,18,31,38,11,41,15,42,35,39,40,43,44,45,24,19,20,22,21,23,25,52,46,47,50,49,51,53,55,54,48/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;s11;w12;w13;w14;;;;s21;s21;s22;s23;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;w15s19;s16s26;s17s27;s18;s20;s24;s38;s39s41;;;s43s44;d19;d20;s24s25;s21;s22;s23;s40;s19s43;s20s45;s25s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s49;s50;s51;s52;/rC:4.3763,13.5313,0;5.3618,13.7011,0;3.6849,11.6547,0;6.6413,12.164,0;8.9823,-1.0587,0;10.5195,.2208,0;2.6994,11.4849,0;7.6268,12.3338,0;9.1521,-2.0442,0;10.3497,1.2063,0;2.008,9.6082,0;8.9063,10.7966,0;7.615,-3.3237,0;8.473,1.8977,0;1.6622,8.6699,0;9.8918,10.9664,0;7.7848,-4.3092,0;8.3032,2.8832,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.1714,9.4293,0;6.2476,-5.5888,0;4.0306,12.593,0;6.0016,12.9326,0;9.7509,-.419,0;2.3537,10.5466,0;8.2666,11.5652,0;8.3835,-2.684,0;9.4114,1.552,0;2.302,7.9013,0;10.5316,10.1978,0;7.0162,-4.949,0;7.3649,3.2289,0;4.5499,4.2661,0;-1.4725,3.1448,0;6.4266,3.5746,0;5.4882,3.9203,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;4.0564,13.9156,0;5.5346,14.1703,0;4.0048,11.2704,0;6.4685,11.6948,0;8.5132,-.8859,0;10.9886,.048,0;2.3795,11.8692,0;7.7997,12.8029,0;9.6213,-2.2171,0;10.734,1.5262,0;1.5388,9.7811,0;2.4771,9.4354,0;8.7335,10.3275,0;7.1458,-3.1509,0;8.0887,1.5778,0;1.1695,8.585,0;10.0647,11.4356,0;8.2539,-4.4821,0;8.6875,3.2031,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.7871,9.1094,0;11.5556,9.7492,0;11.4913,9.045,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;4.4998,12.4202,0;3.5614,12.7659,0;5.6173,12.6127,0;6.3858,13.2524,0;10.0708,-.8032,0;9.431,-.0347,0;2.8228,10.3737,0;1.8845,10.7194,0;7.8823,11.2453,0;8.6509,11.8851,0;8.0637,-2.2997,0;8.7034,-3.0683,0;9.2385,1.0828,0;9.5842,2.0212,0;2.7948,7.9862,0;10.1473,9.8779,0;10.9159,10.5177,0;6.6963,-4.5647,0;7.3361,-5.3333,0;7.1921,2.7598,0;7.5378,3.6981,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2537,3.1055,0;6.5994,4.0438,0;5.6611,4.3895,0;5.3154,3.4512,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI185677_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t1.sdf