CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185677_s0_t0 (100276)

Formula C₄₅H₆₈O₁₀

MW 769.03

InChIKey UORRAKMCELTARB-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 -383.19868

PM7_Total_Energy_ev -9395.67605

PM7_Electronic_Energy_ev -127509.74326

PM7_Dipole_Debye 2.83612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev 0.703

PM7_COSMO_Area_square_ang 683.99

PM7_COSMO_Volue_cubic_ang 1076.73

PM7_Electron_Affinity_ev -0.703

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 10.084

PM7_Global_Hardness_ev 5.042

PM7_Global_Softness_ev 0.19833399444664815

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -1.2605

PM7_Electrophilicity_ev 1.8670092225307418

OPENEYE_Name [(1~{S})-1-[[(3~{Z},6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-3,6,9,12,15-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=CCC=CCC(=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/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3

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/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/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;;;;;w11;w12;w13;w14;;;;s21;s21;s22;s23;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15s19;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;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;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:6.0015,12.9326,0;6.987,13.1023,0;5.3101,11.0559,0;8.2666,11.5652,0;8.9823,-1.0587,0;10.5195,.2208,0;4.3246,10.8861,0;9.2521,11.735,0;9.1521,-2.0442,0;10.3497,1.2063,0;3.6332,9.0094,0;10.5316,10.1978,0;7.615,-3.3237,0;8.473,1.8977,0;2.6477,8.8396,0;11.5171,10.3676,0;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;12.7966,8.8305,0;6.2476,-5.5888,0;5.6558,11.9942,0;7.6268,12.3338,0;9.7509,-.419,0;3.9789,9.9478,0;9.8918,10.9664,0;8.3835,-2.684,0;9.4114,1.552,0;2.302,7.9013,0;12.1568,9.599,0;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;5.6817,13.3168,0;7.1599,13.5715,0;5.63,10.6716,0;8.0937,11.096,0;8.5132,-.8859,0;10.9886,.048,0;4.0048,11.2704,0;9.4249,12.2041,0;9.6213,-2.2171,0;10.734,1.5262,0;3.9531,8.6251,0;10.3587,9.7287,0;7.1458,-3.1509,0;8.0887,1.5778,0;2.3278,9.2239,0;11.6899,10.8368,0;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;12.4123,8.5106,0;13.1809,9.1504,0;13.1165,8.4462,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;6.125,11.8214,0;5.1867,12.1671,0;7.2425,12.0139,0;8.0111,12.6536,0;10.0708,-.8032,0;9.431,-.0347,0;4.4481,9.7749,0;3.5098,10.1206,0;9.5075,10.6465,0;10.2761,11.2863,0;8.0637,-2.2997,0;8.7034,-3.0683,0;9.2385,1.0828,0;9.5842,2.0212,0;2.7712,7.7285,0;1.8328,8.0742,0;11.7726,9.2792,0;12.5411,9.9189,0;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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t0.sdf

Formula	C₄₅H₆₈O₁₀
MW	769.03
InChIKey	UORRAKMCELTARB-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	-383.19868
PM7_Total_Energy_ev	-9395.67605
PM7_Electronic_Energy_ev	-127509.74326
PM7_Dipole_Debye	2.83612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	0.703
PM7_COSMO_Area_square_ang	683.99
PM7_COSMO_Volue_cubic_ang	1076.73
PM7_Electron_Affinity_ev	-0.703
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	10.084
PM7_Global_Hardness_ev	5.042
PM7_Global_Softness_ev	0.19833399444664815
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-1.2605
PM7_Electrophilicity_ev	1.8670092225307418
OPENEYE_Name	[(1~{S})-1-[[(3~{Z},6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-3,6,9,12,15-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=CCC=CCC(=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/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3
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/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/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;;;;;w11;w12;w13;w14;;;;s21;s21;s22;s23;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15s19;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;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;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:6.0015,12.9326,0;6.987,13.1023,0;5.3101,11.0559,0;8.2666,11.5652,0;8.9823,-1.0587,0;10.5195,.2208,0;4.3246,10.8861,0;9.2521,11.735,0;9.1521,-2.0442,0;10.3497,1.2063,0;3.6332,9.0094,0;10.5316,10.1978,0;7.615,-3.3237,0;8.473,1.8977,0;2.6477,8.8396,0;11.5171,10.3676,0;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;12.7966,8.8305,0;6.2476,-5.5888,0;5.6558,11.9942,0;7.6268,12.3338,0;9.7509,-.419,0;3.9789,9.9478,0;9.8918,10.9664,0;8.3835,-2.684,0;9.4114,1.552,0;2.302,7.9013,0;12.1568,9.599,0;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;5.6817,13.3168,0;7.1599,13.5715,0;5.63,10.6716,0;8.0937,11.096,0;8.5132,-.8859,0;10.9886,.048,0;4.0048,11.2704,0;9.4249,12.2041,0;9.6213,-2.2171,0;10.734,1.5262,0;3.9531,8.6251,0;10.3587,9.7287,0;7.1458,-3.1509,0;8.0887,1.5778,0;2.3278,9.2239,0;11.6899,10.8368,0;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;12.4123,8.5106,0;13.1809,9.1504,0;13.1165,8.4462,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;6.125,11.8214,0;5.1867,12.1671,0;7.2425,12.0139,0;8.0111,12.6536,0;10.0708,-.8032,0;9.431,-.0347,0;4.4481,9.7749,0;3.5098,10.1206,0;9.5075,10.6465,0;10.2761,11.2863,0;8.0637,-2.2997,0;8.7034,-3.0683,0;9.2385,1.0828,0;9.5842,2.0212,0;2.7712,7.7285,0;1.8328,8.0742,0;11.7726,9.2792,0;12.5411,9.9189,0;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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185677_s0_t0.sdf