CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183217_s0 (98079)

Formula C₄₅H₈₂O₁₀

MW 783.14

InChIKey UINNZTXASUBFNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 55

Number_Rings 1

Number_Bonds 137

Rotat_Bonds 43

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 11.85

logP 9.3329

PSA 151.98

MR 224.754

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -566.59096

PM7_Total_Energy_ev -9590.09029

PM7_Electronic_Energy_ev -138851.12776

PM7_Dipole_Debye 4.50854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.644

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 685.02

PM7_COSMO_Volue_cubic_ang 1137.52

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.644

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 1.8340407308717168

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

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C45H82O10/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/h12,14,18,20,38-39,42-46,49-51H,3-11,13,15-17,19,21-37H2,1-2H3

InChI_3D 1S/C45H82O10/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/h12,14,18,20,38-39,42-46,49-51H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-/t38-,39+,42+,43-,44-,45+/m0/s1

AuxInfo 1/0/N:13,12,21,20,27,26,31,22,34,15,36,3,38,1,40,14,42,2,41,4,39,16,37,23,35,28,33,32,29,30,24,25,17,18,19,43,44,45,10,5,6,8,7,9,11,52,46,47,50,49,51,53,55,54,48/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;;;s1s2;s3;s4;s5;s6;s10;s12;s13;s15;s16;s17;s18;s20s22;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d5;d6;s10s11;s7;s8;s9;s19;s5s43;s6s45;s11s44;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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:9.7509,-.419,0;11.288,.8606,0;9.9207,-1.4044,0;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;6.0778,-4.6033,0;7.8334,22.9147,0;10.5195,.2208,0;9.1521,-2.0442,0;10.1799,2.1918,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;6.8464,-3.9635,0;7.4877,21.9764,0;8.3835,-2.684,0;9.2416,2.5375,0;2.6477,8.8396,0;5.4882,3.9203,0;7.615,-3.3237,0;7.142,21.0381,0;8.3032,2.8832,0;2.9934,9.778,0;6.4266,3.5746,0;6.7963,20.0997,0;7.3649,3.2289,0;3.3392,10.7163,0;6.4506,19.1614,0;3.6849,11.6547,0;6.1049,18.223,0;4.0306,12.593,0;5.7592,17.2847,0;4.3763,13.5313,0;5.4134,16.3464,0;4.722,14.4697,0;5.0677,15.408,0;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;9.2817,-.2461,0;11.7572,.6877,0;10.3899,-1.5773,0;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;5.758,-4.219,0;6.3977,-4.9876,0;5.6936,-4.9232,0;7.3643,23.0876,0;8.3026,22.7419,0;8.0063,23.3839,0;10.8394,-.1635,0;10.1996,.6051,0;8.8322,-1.6599,0;9.472,-2.4285,0;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;7.1663,-4.3478,0;6.5265,-3.5792,0;7.9569,21.8035,0;7.0186,22.1493,0;8.0637,-2.2997,0;8.7034,-3.0683,0;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;7.9349,-3.708,0;7.2951,-2.9395,0;7.6112,20.8652,0;6.6728,21.2109,0;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;7.2655,19.9269,0;6.3271,20.2726,0;7.1921,2.7598,0;7.5378,3.6981,0;2.87,10.8892,0;3.8083,10.5435,0;6.9198,18.9885,0;5.9814,19.3342,0;3.2157,11.8275,0;4.154,11.4818,0;6.574,18.0502,0;5.6357,18.3959,0;3.5614,12.7659,0;4.4998,12.4202,0;6.2283,17.1118,0;5.29,17.4576,0;3.9071,13.7042,0;4.8455,13.3585,0;5.8826,16.1735,0;4.9443,16.5192,0;4.2528,14.6425,0;5.1912,14.2968,0;5.5369,15.2352,0;4.5986,15.5809,0;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 ChEBI183217_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183217_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183217_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183217_s0.sdf

Formula	C₄₅H₈₂O₁₀
MW	783.14
InChIKey	UINNZTXASUBFNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	55
Number_Rings	1
Number_Bonds	137
Rotat_Bonds	43
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	11.85
logP	9.3329
PSA	151.98
MR	224.754
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-566.59096
PM7_Total_Energy_ev	-9590.09029
PM7_Electronic_Energy_ev	-138851.12776
PM7_Dipole_Debye	4.50854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.644
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	685.02
PM7_COSMO_Volue_cubic_ang	1137.52
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.644
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	1.8340407308717168
OPENEYE_Name	[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] octadecanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C45H82O10/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/h12,14,18,20,38-39,42-46,49-51H,3-11,13,15-17,19,21-37H2,1-2H3
InChI_3D	1S/C45H82O10/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/h12,14,18,20,38-39,42-46,49-51H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-/t38-,39+,42+,43-,44-,45+/m0/s1
AuxInfo	1/0/N:13,12,21,20,27,26,31,22,34,15,36,3,38,1,40,14,42,2,41,4,39,16,37,23,35,28,33,32,29,30,24,25,17,18,19,43,44,45,10,5,6,8,7,9,11,52,46,47,50,49,51,53,55,54,48/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;;;s1s2;s3;s4;s5;s6;s10;s12;s13;s15;s16;s17;s18;s20s22;s21;s23;s24;s25;s27;s28s30;s29;s31;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d5;d6;s10s11;s7;s8;s9;s19;s5s43;s6s45;s11s44;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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:9.7509,-.419,0;11.288,.8606,0;9.9207,-1.4044,0;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;6.0778,-4.6033,0;7.8334,22.9147,0;10.5195,.2208,0;9.1521,-2.0442,0;10.1799,2.1918,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;6.8464,-3.9635,0;7.4877,21.9764,0;8.3835,-2.684,0;9.2416,2.5375,0;2.6477,8.8396,0;5.4882,3.9203,0;7.615,-3.3237,0;7.142,21.0381,0;8.3032,2.8832,0;2.9934,9.778,0;6.4266,3.5746,0;6.7963,20.0997,0;7.3649,3.2289,0;3.3392,10.7163,0;6.4506,19.1614,0;3.6849,11.6547,0;6.1049,18.223,0;4.0306,12.593,0;5.7592,17.2847,0;4.3763,13.5313,0;5.4134,16.3464,0;4.722,14.4697,0;5.0677,15.408,0;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;9.2817,-.2461,0;11.7572,.6877,0;10.3899,-1.5773,0;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;5.758,-4.219,0;6.3977,-4.9876,0;5.6936,-4.9232,0;7.3643,23.0876,0;8.3026,22.7419,0;8.0063,23.3839,0;10.8394,-.1635,0;10.1996,.6051,0;8.8322,-1.6599,0;9.472,-2.4285,0;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;7.1663,-4.3478,0;6.5265,-3.5792,0;7.9569,21.8035,0;7.0186,22.1493,0;8.0637,-2.2997,0;8.7034,-3.0683,0;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;7.9349,-3.708,0;7.2951,-2.9395,0;7.6112,20.8652,0;6.6728,21.2109,0;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;7.2655,19.9269,0;6.3271,20.2726,0;7.1921,2.7598,0;7.5378,3.6981,0;2.87,10.8892,0;3.8083,10.5435,0;6.9198,18.9885,0;5.9814,19.3342,0;3.2157,11.8275,0;4.154,11.4818,0;6.574,18.0502,0;5.6357,18.3959,0;3.5614,12.7659,0;4.4998,12.4202,0;6.2283,17.1118,0;5.29,17.4576,0;3.9071,13.7042,0;4.8455,13.3585,0;5.8826,16.1735,0;4.9443,16.5192,0;4.2528,14.6425,0;5.1912,14.2968,0;5.5369,15.2352,0;4.5986,15.5809,0;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	ChEBI183217_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183217_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183217_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183217_s0.sdf