CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191331 (105169)

Formula C₄₃H₈₀O₁₀

MW 757.1

InChIKey HGXOEZRIOVHLNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 133

Rotat_Bonds 42

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 11.52

logP 8.7767

PSA 151.98

MR 215.614

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -571.53271

PM7_Total_Energy_ev -9317.9961

PM7_Electronic_Energy_ev -121988.14929

PM7_Dipole_Debye 5.57267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 769.21

PM7_COSMO_Volue_cubic_ang 1089.31

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 10.47

PM7_Global_Hardness_ev 5.235

PM7_Global_Softness_ev 0.19102196752626552

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.30875

PM7_Electrophilicity_ev 1.8507740210124164

OPENEYE_Name [(2~{S})-2-[(~{Z})-hexadec-7-enoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] octadecanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h19,22,36-37,40-44,47-49H,3-18,20-21,23-35H2,1-2H3

InChI_3D 1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h19,22,36-37,40-44,47-49H,3-18,20-21,23-35H2,1-2H3/b22-19-/t36-,37-,40+,41+,42-,43-/m1/s1

AuxInfo 1/0/N:11,10,18,17,24,23,29,28,32,30,34,26,36,20,38,13,40,39,2,37,35,1,33,12,31,19,27,25,21,22,14,15,16,41,42,43,8,3,4,6,5,7,9,50,44,45,48,47,49,51,53,52,46/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;;;s1;s2;s3;s4;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19s22;s20;s21;s23;s24;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d3;d4;s8s9;s5;s6;s7;s16;s3s41;s4s43;s9s42;s1;s2;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;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:9.2416,2.5375,0;10.0102,3.1773,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;15.739,4.2637,0;7.8334,22.9147,0;8.3032,2.8832,0;10.9485,2.8315,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;15.3933,3.3254,0;7.4877,21.9764,0;7.3649,3.2289,0;11.8868,2.4858,0;2.6477,8.8396,0;5.4882,3.9203,0;15.0476,2.387,0;7.142,21.0381,0;6.4266,3.5746,0;12.8252,2.1401,0;2.9934,9.778,0;14.7019,1.4487,0;6.7963,20.0997,0;13.7635,1.7944,0;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;9.3265,2.0448,0;9.9253,3.67,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;16.2082,4.0909,0;15.2698,4.4366,0;15.9119,4.7329,0;7.3643,23.0876,0;8.3026,22.7419,0;8.0063,23.3839,0;8.1304,2.414,0;8.4761,3.3524,0;10.7756,2.3624,0;11.1214,3.3007,0;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;14.9241,3.4982,0;15.8625,3.1525,0;7.9569,21.8035,0;7.0186,22.1493,0;7.1921,2.7598,0;7.5378,3.6981,0;11.714,2.0167,0;12.0597,2.955,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;14.5784,2.5599,0;15.5167,2.2142,0;7.6112,20.8652,0;6.6728,21.2109,0;6.2537,3.1055,0;6.5994,4.0438,0;12.6523,1.671,0;12.998,2.6093,0;2.5243,9.9508,0;3.4626,9.6051,0;14.529,.9795,0;15.171,1.2758,0;7.2655,19.9269,0;6.3271,20.2726,0;13.5907,1.3252,0;13.9364,2.2636,0;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 ChEBI191331

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191331.sdf

Formula	C₄₃H₈₀O₁₀
MW	757.1
InChIKey	HGXOEZRIOVHLNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	133
Rotat_Bonds	42
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	11.52
logP	8.7767
PSA	151.98
MR	215.614
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-571.53271
PM7_Total_Energy_ev	-9317.9961
PM7_Electronic_Energy_ev	-121988.14929
PM7_Dipole_Debye	5.57267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	769.21
PM7_COSMO_Volue_cubic_ang	1089.31
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	10.47
PM7_Global_Hardness_ev	5.235
PM7_Global_Softness_ev	0.19102196752626552
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.30875
PM7_Electrophilicity_ev	1.8507740210124164
OPENEYE_Name	[(2~{S})-2-[(~{Z})-hexadec-7-enoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] octadecanoate
SMILES	C(=CCCCCCCCC)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h19,22,36-37,40-44,47-49H,3-18,20-21,23-35H2,1-2H3
InChI_3D	1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h19,22,36-37,40-44,47-49H,3-18,20-21,23-35H2,1-2H3/b22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
AuxInfo	1/0/N:11,10,18,17,24,23,29,28,32,30,34,26,36,20,38,13,40,39,2,37,35,1,33,12,31,19,27,25,21,22,14,15,16,41,42,43,8,3,4,6,5,7,9,50,44,45,48,47,49,51,53,52,46/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;;;s1;s2;s3;s4;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19s22;s20;s21;s23;s24;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d3;d4;s8s9;s5;s6;s7;s16;s3s41;s4s43;s9s42;s1;s2;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;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:9.2416,2.5375,0;10.0102,3.1773,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;15.739,4.2637,0;7.8334,22.9147,0;8.3032,2.8832,0;10.9485,2.8315,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;15.3933,3.3254,0;7.4877,21.9764,0;7.3649,3.2289,0;11.8868,2.4858,0;2.6477,8.8396,0;5.4882,3.9203,0;15.0476,2.387,0;7.142,21.0381,0;6.4266,3.5746,0;12.8252,2.1401,0;2.9934,9.778,0;14.7019,1.4487,0;6.7963,20.0997,0;13.7635,1.7944,0;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;9.3265,2.0448,0;9.9253,3.67,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;16.2082,4.0909,0;15.2698,4.4366,0;15.9119,4.7329,0;7.3643,23.0876,0;8.3026,22.7419,0;8.0063,23.3839,0;8.1304,2.414,0;8.4761,3.3524,0;10.7756,2.3624,0;11.1214,3.3007,0;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;14.9241,3.4982,0;15.8625,3.1525,0;7.9569,21.8035,0;7.0186,22.1493,0;7.1921,2.7598,0;7.5378,3.6981,0;11.714,2.0167,0;12.0597,2.955,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;14.5784,2.5599,0;15.5167,2.2142,0;7.6112,20.8652,0;6.6728,21.2109,0;6.2537,3.1055,0;6.5994,4.0438,0;12.6523,1.671,0;12.998,2.6093,0;2.5243,9.9508,0;3.4626,9.6051,0;14.529,.9795,0;15.171,1.2758,0;7.2655,19.9269,0;6.3271,20.2726,0;13.5907,1.3252,0;13.9364,2.2636,0;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	ChEBI191331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191331.sdf