CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34042_s0 (10629)

Formula C₄₅H₇₄O₁₀

MW 775.07

InChIKey QUZHZFAQJATMCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 129

Rotat_Bonds 39

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 8.83

logP 8.4369

PSA 151.98

MR 222.858

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.21706

PM7_Total_Energy_ev -9479.23766

PM7_Electronic_Energy_ev -127936.61053

PM7_Dipole_Debye 3.24154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 712.95

PM7_COSMO_Volue_cubic_ang 1077.46

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 10.339

PM7_Global_Hardness_ev 5.1695

PM7_Global_Softness_ev 0.19344230583228553

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.292375

PM7_Electrophilicity_ev 1.7912866089563788

OPENEYE_Name [(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C45H74O10/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/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3

InChI_3D 1S/C45H74O10/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/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+,42-,43-,44+,45+/m0/s1

AuxInfo 1/0/N:20,21,26,27,9,10,5,6,22,23,1,2,3,4,24,25,7,8,11,12,28,29,33,34,37,38,41,42,39,40,35,36,30,31,32,43,44,45,18,13,14,16,15,17,19,52,46,47,50,49,51,53,55,54,48/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;;;s1s5;s2s6;s3s7;s4s8;s9s20;s10s21;s11;s12;s13;s14;s18;s28;s29;s30;s31;s33;s34;s35;s36;s37s39;s38s40;;;s43s44;d13;d14;s18s19;s15;s16;s17;s32;s13s43;s14s45;s19s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;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;s43;s44;s44;s45;s49;s50;s51;s52;/rC:7.3844,16.6859,0;9.9207,-1.4044,0;6.3989,16.5161,0;9.7509,-.419,0;8.6639,15.1488,0;8.3835,-2.684,0;5.7075,14.6395,0;11.288,.8606,0;9.6494,15.3186,0;8.5533,-3.6695,0;4.722,14.4697,0;11.1183,1.8461,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.929,13.7814,0;7.0162,-4.949,0;8.0242,15.9173,0;9.1521,-2.0442,0;6.0532,15.5778,0;10.5195,.2208,0;10.2892,14.55,0;7.7848,-4.3092,0;4.3763,13.5313,0;10.1799,2.1918,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;4.0306,12.593,0;9.2416,2.5375,0;2.6477,8.8396,0;5.4882,3.9203,0;3.6849,11.6547,0;8.3032,2.8832,0;2.9934,9.778,0;6.4266,3.5746,0;3.3392,10.7163,0;7.3649,3.2289,0;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;7.5573,17.1551,0;10.3899,-1.5773,0;6.079,16.9004,0;9.2817,-.2461,0;8.4911,14.6796,0;7.9144,-2.5111,0;6.0274,14.2552,0;11.7572,.6877,0;9.8223,15.7877,0;9.0225,-3.8423,0;4.4021,14.854,0;11.5026,2.166,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5447,13.4615,0;11.3133,14.1013,0;11.2489,13.3971,0;6.6963,-4.5647,0;7.3361,-5.3333,0;6.6319,-5.2689,0;7.6399,15.5975,0;8.4085,16.2372,0;8.8322,-1.6599,0;9.472,-2.4285,0;6.5224,15.4049,0;5.584,15.7507,0;10.8394,-.1635,0;10.1996,.6051,0;9.9049,14.2301,0;10.6735,14.8699,0;7.4649,-3.9249,0;8.1046,-4.6935,0;4.8455,13.3585,0;3.9071,13.7042,0;10.0071,1.7226,0;10.3528,2.6609,0;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;4.4998,12.4202,0;3.5614,12.7659,0;9.0687,2.0683,0;9.4144,3.0067,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;4.154,11.4818,0;3.2157,11.8275,0;8.1304,2.414,0;8.4761,3.3524,0;2.5243,9.9508,0;3.4626,9.6051,0;6.5994,4.0438,0;6.2537,3.1055,0;3.8083,10.5435,0;2.87,10.8892,0;7.1921,2.7598,0;7.5378,3.6981,0;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 ChEBI34042_s0;ChEBI169499_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34042_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34042_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34042_s0.sdf

Formula	C₄₅H₇₄O₁₀
MW	775.07
InChIKey	QUZHZFAQJATMCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	129
Rotat_Bonds	39
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	8.83
logP	8.4369
PSA	151.98
MR	222.858
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.21706
PM7_Total_Energy_ev	-9479.23766
PM7_Electronic_Energy_ev	-127936.61053
PM7_Dipole_Debye	3.24154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	712.95
PM7_COSMO_Volue_cubic_ang	1077.46
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	10.339
PM7_Global_Hardness_ev	5.1695
PM7_Global_Softness_ev	0.19344230583228553
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.292375
PM7_Electrophilicity_ev	1.7912866089563788
OPENEYE_Name	[(2~{R})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C45H74O10/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/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3
InChI_3D	1S/C45H74O10/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/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+,42-,43-,44+,45+/m0/s1
AuxInfo	1/0/N:20,21,26,27,9,10,5,6,22,23,1,2,3,4,24,25,7,8,11,12,28,29,33,34,37,38,41,42,39,40,35,36,30,31,32,43,44,45,18,13,14,16,15,17,19,52,46,47,50,49,51,53,55,54,48/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;s15;s15;s16;s17;;;s1s5;s2s6;s3s7;s4s8;s9s20;s10s21;s11;s12;s13;s14;s18;s28;s29;s30;s31;s33;s34;s35;s36;s37s39;s38s40;;;s43s44;d13;d14;s18s19;s15;s16;s17;s32;s13s43;s14s45;s19s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;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;s43;s44;s44;s45;s49;s50;s51;s52;/rC:7.3844,16.6859,0;9.9207,-1.4044,0;6.3989,16.5161,0;9.7509,-.419,0;8.6639,15.1488,0;8.3835,-2.684,0;5.7075,14.6395,0;11.288,.8606,0;9.6494,15.3186,0;8.5533,-3.6695,0;4.722,14.4697,0;11.1183,1.8461,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.929,13.7814,0;7.0162,-4.949,0;8.0242,15.9173,0;9.1521,-2.0442,0;6.0532,15.5778,0;10.5195,.2208,0;10.2892,14.55,0;7.7848,-4.3092,0;4.3763,13.5313,0;10.1799,2.1918,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;4.0306,12.593,0;9.2416,2.5375,0;2.6477,8.8396,0;5.4882,3.9203,0;3.6849,11.6547,0;8.3032,2.8832,0;2.9934,9.778,0;6.4266,3.5746,0;3.3392,10.7163,0;7.3649,3.2289,0;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;7.5573,17.1551,0;10.3899,-1.5773,0;6.079,16.9004,0;9.2817,-.2461,0;8.4911,14.6796,0;7.9144,-2.5111,0;6.0274,14.2552,0;11.7572,.6877,0;9.8223,15.7877,0;9.0225,-3.8423,0;4.4021,14.854,0;11.5026,2.166,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5447,13.4615,0;11.3133,14.1013,0;11.2489,13.3971,0;6.6963,-4.5647,0;7.3361,-5.3333,0;6.6319,-5.2689,0;7.6399,15.5975,0;8.4085,16.2372,0;8.8322,-1.6599,0;9.472,-2.4285,0;6.5224,15.4049,0;5.584,15.7507,0;10.8394,-.1635,0;10.1996,.6051,0;9.9049,14.2301,0;10.6735,14.8699,0;7.4649,-3.9249,0;8.1046,-4.6935,0;4.8455,13.3585,0;3.9071,13.7042,0;10.0071,1.7226,0;10.3528,2.6609,0;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;4.4998,12.4202,0;3.5614,12.7659,0;9.0687,2.0683,0;9.4144,3.0067,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;4.154,11.4818,0;3.2157,11.8275,0;8.1304,2.414,0;8.4761,3.3524,0;2.5243,9.9508,0;3.4626,9.6051,0;6.5994,4.0438,0;6.2537,3.1055,0;3.8083,10.5435,0;2.87,10.8892,0;7.1921,2.7598,0;7.5378,3.6981,0;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	ChEBI34042_s0;ChEBI169499_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34042_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34042_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34042_s0.sdf