CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183154_s0 (98007)

Formula C₄₇H₇₂O₁₀

MW 797.08

InChIKey SQIQZZJGWUWAFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 57

Number_Rings 1

Number_Bonds 129

Rotat_Bonds 38

Unbranched_Chain 19

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 7.86

logP 8.5451

PSA 151.98

MR 231.05

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.27016

PM7_Total_Energy_ev -9695.71347

PM7_Electronic_Energy_ev -129322.56749

PM7_Dipole_Debye 2.17908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 740.04

PM7_COSMO_Volue_cubic_ang 1122.59

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 10.298

PM7_Global_Hardness_ev 5.149

PM7_Global_Softness_ev 0.19421246844047388

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.28725

PM7_Electrophilicity_ev 1.7871528452126626

OPENEYE_Name [(2~{S})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

InChI 1/C47H72O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-25,30-39H2,1-2H3

InChI_3D 1S/C47H72O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-25,30-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41-,44+,45+,46+,47-/m1/s1

AuxInfo 1/0/N:26,27,35,36,15,16,11,12,31,32,7,8,3,4,28,30,1,6,2,29,10,5,9,34,33,14,13,18,17,38,37,43,42,44,39,40,41,45,46,47,24,19,20,22,21,23,25,54,48,49,52,51,53,55,57,56,50/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;s21;s21;s22;s23;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s26;s16s27;s17;s18;s19;s20;s24;s37s39;s38;s40s43;;;s45s46;d19;d20;s24s25;s21;s22;s23;s41;s19s45;s20s47;s25s46;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;s45;s46;s46;s47;s51;s52;s53;s54;/rC:7.6785,14.979,0;6.693,14.8092,0;8.958,13.4419,0;8.9823,-1.0587,0;6.0015,12.9326,0;10.5195,.2208,0;9.9435,13.6116,0;9.1521,-2.0442,0;5.0161,12.7628,0;10.3497,1.2063,0;11.223,12.0745,0;7.615,-3.3237,0;4.3246,10.8861,0;8.473,1.8977,0;12.2085,12.2443,0;7.7848,-4.3092,0;3.3392,10.7163,0;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;13.488,10.7072,0;6.2476,-5.5888,0;8.3182,14.2104,0;6.3473,13.8709,0;9.7509,-.419,0;10.5833,12.8431,0;8.3835,-2.684,0;4.6704,11.8244,0;9.4114,1.552,0;12.8483,11.4757,0;7.0162,-4.949,0;2.9934,9.778,0;7.3649,3.2289,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;2.6477,8.8396,0;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;7.8513,15.4482,0;6.3731,15.1935,0;8.7851,12.9727,0;8.5132,-.8859,0;6.3214,12.5483,0;10.9886,.048,0;10.1163,14.0808,0;9.6213,-2.2171,0;4.6962,13.1471,0;10.734,1.5262,0;11.0502,11.6053,0;7.1458,-3.1509,0;4.6445,10.5018,0;8.0887,1.5778,0;12.3814,12.7135,0;8.2539,-4.4821,0;3.0193,11.1006,0;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;13.1038,10.3873,0;13.8723,11.027,0;13.8079,10.3229,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;7.9339,13.8906,0;8.7025,14.5303,0;6.8164,13.698,0;5.8781,14.0438,0;10.0708,-.8032,0;9.431,-.0347,0;10.199,12.5232,0;10.9675,13.163,0;8.0637,-2.2997,0;8.7034,-3.0683,0;5.1395,11.6516,0;4.2012,11.9973,0;9.2385,1.0828,0;9.5842,2.0212,0;12.464,11.1558,0;13.2326,11.7956,0;6.6963,-4.5647,0;7.3361,-5.3333,0;3.4626,9.6051,0;2.5243,9.9508,0;7.1921,2.7598,0;7.5378,3.6981,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.1169,8.6668,0;2.1786,9.0125,0;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 ChEBI183154_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183154_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183154_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183154_s0.sdf

Formula	C₄₇H₇₂O₁₀
MW	797.08
InChIKey	SQIQZZJGWUWAFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	57
Number_Rings	1
Number_Bonds	129
Rotat_Bonds	38
Unbranched_Chain	19
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	7.86
logP	8.5451
PSA	151.98
MR	231.05
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.27016
PM7_Total_Energy_ev	-9695.71347
PM7_Electronic_Energy_ev	-129322.56749
PM7_Dipole_Debye	2.17908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	740.04
PM7_COSMO_Volue_cubic_ang	1122.59
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	10.298
PM7_Global_Hardness_ev	5.149
PM7_Global_Softness_ev	0.19421246844047388
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.28725
PM7_Electrophilicity_ev	1.7871528452126626
OPENEYE_Name	[(2~{S})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=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)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C47H72O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-25,30-39H2,1-2H3
InChI_3D	1S/C47H72O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-25,30-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41-,44+,45+,46+,47-/m1/s1
AuxInfo	1/0/N:26,27,35,36,15,16,11,12,31,32,7,8,3,4,28,30,1,6,2,29,10,5,9,34,33,14,13,18,17,38,37,43,42,44,39,40,41,45,46,47,24,19,20,22,21,23,25,54,48,49,52,51,53,55,57,56,50/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;s21;s21;s22;s23;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s26;s16s27;s17;s18;s19;s20;s24;s37s39;s38;s40s43;;;s45s46;d19;d20;s24s25;s21;s22;s23;s41;s19s45;s20s47;s25s46;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;s45;s46;s46;s47;s51;s52;s53;s54;/rC:7.6785,14.979,0;6.693,14.8092,0;8.958,13.4419,0;8.9823,-1.0587,0;6.0015,12.9326,0;10.5195,.2208,0;9.9435,13.6116,0;9.1521,-2.0442,0;5.0161,12.7628,0;10.3497,1.2063,0;11.223,12.0745,0;7.615,-3.3237,0;4.3246,10.8861,0;8.473,1.8977,0;12.2085,12.2443,0;7.7848,-4.3092,0;3.3392,10.7163,0;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;13.488,10.7072,0;6.2476,-5.5888,0;8.3182,14.2104,0;6.3473,13.8709,0;9.7509,-.419,0;10.5833,12.8431,0;8.3835,-2.684,0;4.6704,11.8244,0;9.4114,1.552,0;12.8483,11.4757,0;7.0162,-4.949,0;2.9934,9.778,0;7.3649,3.2289,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;2.6477,8.8396,0;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;7.8513,15.4482,0;6.3731,15.1935,0;8.7851,12.9727,0;8.5132,-.8859,0;6.3214,12.5483,0;10.9886,.048,0;10.1163,14.0808,0;9.6213,-2.2171,0;4.6962,13.1471,0;10.734,1.5262,0;11.0502,11.6053,0;7.1458,-3.1509,0;4.6445,10.5018,0;8.0887,1.5778,0;12.3814,12.7135,0;8.2539,-4.4821,0;3.0193,11.1006,0;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;13.1038,10.3873,0;13.8723,11.027,0;13.8079,10.3229,0;5.9277,-5.2045,0;6.5675,-5.9731,0;5.8633,-5.9087,0;7.9339,13.8906,0;8.7025,14.5303,0;6.8164,13.698,0;5.8781,14.0438,0;10.0708,-.8032,0;9.431,-.0347,0;10.199,12.5232,0;10.9675,13.163,0;8.0637,-2.2997,0;8.7034,-3.0683,0;5.1395,11.6516,0;4.2012,11.9973,0;9.2385,1.0828,0;9.5842,2.0212,0;12.464,11.1558,0;13.2326,11.7956,0;6.6963,-4.5647,0;7.3361,-5.3333,0;3.4626,9.6051,0;2.5243,9.9508,0;7.1921,2.7598,0;7.5378,3.6981,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.1169,8.6668,0;2.1786,9.0125,0;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	ChEBI183154_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183154_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183154_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183154_s0.sdf