CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185610_s0 (100223)

Formula C₄₃H₇₈O₁₀

MW 755.08

InChIKey MZJVEEJEYSKNPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 131

Rotat_Bonds 41

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 10.86

logP 8.5527

PSA 151.98

MR 215.14

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.39535

PM7_Total_Energy_ev -9290.13174

PM7_Electronic_Energy_ev -125175.63137

PM7_Dipole_Debye 3.08176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 726.36

PM7_COSMO_Volue_cubic_ang 1100.89

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 10.257

PM7_Global_Hardness_ev 5.1285

PM7_Global_Softness_ev 0.19498878814468168

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.282125

PM7_Electrophilicity_ev 1.824958784244906

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

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=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/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3

InChI_3D 1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42+,43-/m1/s1

AuxInfo 1/0/N:12,13,20,21,26,27,22,31,15,34,3,36,1,38,14,40,2,4,39,16,37,23,35,28,33,32,29,30,24,25,17,18,19,41,42,43,10,5,6,8,7,9,11,50,44,45,48,47,49,51,53,52,46/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s39;;;s41s42;d5;d6;s10s11;s7;s8;s9;s19;s5s41;s6s43;s11s42;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;s47;s48;s49;s50;/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;7.142,21.0381,0;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;6.7963,20.0997,0;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;6.4506,19.1614,0;8.3032,2.8832,0;2.9934,9.778,0;6.4266,3.5746,0;6.1049,18.223,0;7.3649,3.2289,0;3.3392,10.7163,0;5.7592,17.2847,0;3.6849,11.6547,0;5.4134,16.3464,0;4.0306,12.593,0;5.0677,15.408,0;4.3763,13.5313,0;4.722,14.4697,0;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;6.6728,21.2109,0;7.6112,20.8652,0;7.3149,21.5072,0;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;7.2655,19.9269,0;6.3271,20.2726,0;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;6.9198,18.9885,0;5.9814,19.3342,0;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;6.574,18.0502,0;5.6357,18.3959,0;7.1921,2.7598,0;7.5378,3.6981,0;2.87,10.8892,0;3.8083,10.5435,0;6.2283,17.1118,0;5.29,17.4576,0;3.2157,11.8275,0;4.154,11.4818,0;5.8826,16.1735,0;4.9443,16.5192,0;3.5614,12.7659,0;4.4998,12.4202,0;5.5369,15.2352,0;4.5986,15.5809,0;3.9071,13.7042,0;4.8455,13.3585,0;5.1912,14.2968,0;4.2528,14.6425,0;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 ChEBI185610_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185610_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185610_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185610_s0.sdf

Formula	C₄₃H₇₈O₁₀
MW	755.08
InChIKey	MZJVEEJEYSKNPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	131
Rotat_Bonds	41
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	10.86
logP	8.5527
PSA	151.98
MR	215.14
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.39535
PM7_Total_Energy_ev	-9290.13174
PM7_Electronic_Energy_ev	-125175.63137
PM7_Dipole_Debye	3.08176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	726.36
PM7_COSMO_Volue_cubic_ang	1100.89
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	10.257
PM7_Global_Hardness_ev	5.1285
PM7_Global_Softness_ev	0.19498878814468168
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.282125
PM7_Electrophilicity_ev	1.824958784244906
OPENEYE_Name	[(1~{S})-1-(hexadecanoyloxymethyl)-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=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/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3
InChI_3D	1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42+,43-/m1/s1
AuxInfo	1/0/N:12,13,20,21,26,27,22,31,15,34,3,36,1,38,14,40,2,4,39,16,37,23,35,28,33,32,29,30,24,25,17,18,19,41,42,43,10,5,6,8,7,9,11,50,44,45,48,47,49,51,53,52,46/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s39;;;s41s42;d5;d6;s10s11;s7;s8;s9;s19;s5s41;s6s43;s11s42;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;s47;s48;s49;s50;/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;7.142,21.0381,0;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;6.7963,20.0997,0;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;6.4506,19.1614,0;8.3032,2.8832,0;2.9934,9.778,0;6.4266,3.5746,0;6.1049,18.223,0;7.3649,3.2289,0;3.3392,10.7163,0;5.7592,17.2847,0;3.6849,11.6547,0;5.4134,16.3464,0;4.0306,12.593,0;5.0677,15.408,0;4.3763,13.5313,0;4.722,14.4697,0;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;6.6728,21.2109,0;7.6112,20.8652,0;7.3149,21.5072,0;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;7.2655,19.9269,0;6.3271,20.2726,0;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;6.9198,18.9885,0;5.9814,19.3342,0;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;6.574,18.0502,0;5.6357,18.3959,0;7.1921,2.7598,0;7.5378,3.6981,0;2.87,10.8892,0;3.8083,10.5435,0;6.2283,17.1118,0;5.29,17.4576,0;3.2157,11.8275,0;4.154,11.4818,0;5.8826,16.1735,0;4.9443,16.5192,0;3.5614,12.7659,0;4.4998,12.4202,0;5.5369,15.2352,0;4.5986,15.5809,0;3.9071,13.7042,0;4.8455,13.3585,0;5.1912,14.2968,0;4.2528,14.6425,0;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	ChEBI185610_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185610_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185610_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185610_s0.sdf