CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191330 (105168)

Formula C₄₃H₇₈O₁₀

MW 755.08

InChIKey RVTDOBUXLKASID-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 10.46

logP 8.5527

PSA 151.98

MR 215.14

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.79574

PM7_Total_Energy_ev -9290.24489

PM7_Electronic_Energy_ev -125728.67681

PM7_Dipole_Debye 4.46472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.876

PM7_COSMO_Area_square_ang 713.11

PM7_COSMO_Volue_cubic_ang 1088.32

PM7_Electron_Affinity_ev -0.876

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 1.8079893698525187

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] (~{Z})-octadec-9-enoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=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/C43H78O10/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/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3

InChI_3D 1S/C43H78O10/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/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1

AuxInfo 1/0/N:13,12,22,21,30,29,37,36,40,39,34,33,26,25,17,15,4,3,2,16,24,1,32,14,38,23,35,31,27,28,18,19,20,41,42,43,10,5,6,8,7,9,11,50,44,45,48,47,49,51,53,52,46/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s7;s7;s8;s9;;;s1;s2;s3;s4;s5;s6;s10;s12;s13;s14;s16;s15;s17;s18;s19;s21;s22;s23s28;s24;s25;s26;s27;s29;s30;s32s35;s33s36;s34s37;;;s41s42;d5;d6;s10s11;s7;s8;s9;s20;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:9.2416,2.5375,0;10.0102,3.1773,0;4.722,14.4697,0;5.7075,14.6395,0;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;10.8257,8.4909,0;8.3032,2.8832,0;10.9485,2.8315,0;4.3763,13.5313,0;6.3473,13.8709,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;15.3933,3.3254,0;10.1859,9.2595,0;7.3649,3.2289,0;4.0306,12.593,0;11.8868,2.4858,0;6.987,13.1023,0;2.6477,8.8396,0;5.4882,3.9203,0;15.0476,2.387,0;9.5461,10.0281,0;6.4266,3.5746,0;3.6849,11.6547,0;12.8252,2.1401,0;7.6268,12.3338,0;2.9934,9.778,0;14.7019,1.4487,0;8.9063,10.7966,0;3.3392,10.7163,0;13.7635,1.7944,0;8.2666,11.5652,0;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;4.4021,14.854,0;5.8804,15.1086,0;-.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;10.4414,8.171,0;11.2099,8.8108,0;11.1455,8.1066,0;8.1304,2.414,0;8.4761,3.3524,0;10.7756,2.3624,0;11.1214,3.3007,0;4.8455,13.3585,0;3.9071,13.7042,0;5.963,13.551,0;6.7315,14.1908,0;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;10.5702,9.5794,0;9.8016,8.9396,0;7.1921,2.7598,0;7.5378,3.6981,0;4.4998,12.4202,0;3.5614,12.7659,0;11.714,2.0167,0;12.0597,2.955,0;6.6028,12.7824,0;7.3713,13.4222,0;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;9.9304,10.3479,0;9.1618,9.7082,0;6.2537,3.1055,0;6.5994,4.0438,0;4.154,11.4818,0;3.2157,11.8275,0;12.6523,1.671,0;12.998,2.6093,0;7.2425,12.0139,0;8.0111,12.6536,0;2.5243,9.9508,0;3.4626,9.6051,0;14.529,.9795,0;15.171,1.2758,0;9.2906,11.1165,0;8.5221,10.4767,0;3.8083,10.5435,0;2.87,10.8892,0;13.5907,1.3252,0;13.9364,2.2636,0;7.8823,11.2453,0;8.6509,11.8851,0;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 ChEBI191330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191330.sdf

Formula	C₄₃H₇₈O₁₀
MW	755.08
InChIKey	RVTDOBUXLKASID-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	10.46
logP	8.5527
PSA	151.98
MR	215.14
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.79574
PM7_Total_Energy_ev	-9290.24489
PM7_Electronic_Energy_ev	-125728.67681
PM7_Dipole_Debye	4.46472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.876
PM7_COSMO_Area_square_ang	713.11
PM7_COSMO_Volue_cubic_ang	1088.32
PM7_Electron_Affinity_ev	-0.876
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	1.8079893698525187
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] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=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/C43H78O10/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/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3
InChI_3D	1S/C43H78O10/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/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
AuxInfo	1/0/N:13,12,22,21,30,29,37,36,40,39,34,33,26,25,17,15,4,3,2,16,24,1,32,14,38,23,35,31,27,28,18,19,20,41,42,43,10,5,6,8,7,9,11,50,44,45,48,47,49,51,53,52,46/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s7;s7;s8;s9;;;s1;s2;s3;s4;s5;s6;s10;s12;s13;s14;s16;s15;s17;s18;s19;s21;s22;s23s28;s24;s25;s26;s27;s29;s30;s32s35;s33s36;s34s37;;;s41s42;d5;d6;s10s11;s7;s8;s9;s20;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:9.2416,2.5375,0;10.0102,3.1773,0;4.722,14.4697,0;5.7075,14.6395,0;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;10.8257,8.4909,0;8.3032,2.8832,0;10.9485,2.8315,0;4.3763,13.5313,0;6.3473,13.8709,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;15.3933,3.3254,0;10.1859,9.2595,0;7.3649,3.2289,0;4.0306,12.593,0;11.8868,2.4858,0;6.987,13.1023,0;2.6477,8.8396,0;5.4882,3.9203,0;15.0476,2.387,0;9.5461,10.0281,0;6.4266,3.5746,0;3.6849,11.6547,0;12.8252,2.1401,0;7.6268,12.3338,0;2.9934,9.778,0;14.7019,1.4487,0;8.9063,10.7966,0;3.3392,10.7163,0;13.7635,1.7944,0;8.2666,11.5652,0;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;4.4021,14.854,0;5.8804,15.1086,0;-.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;10.4414,8.171,0;11.2099,8.8108,0;11.1455,8.1066,0;8.1304,2.414,0;8.4761,3.3524,0;10.7756,2.3624,0;11.1214,3.3007,0;4.8455,13.3585,0;3.9071,13.7042,0;5.963,13.551,0;6.7315,14.1908,0;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;10.5702,9.5794,0;9.8016,8.9396,0;7.1921,2.7598,0;7.5378,3.6981,0;4.4998,12.4202,0;3.5614,12.7659,0;11.714,2.0167,0;12.0597,2.955,0;6.6028,12.7824,0;7.3713,13.4222,0;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;9.9304,10.3479,0;9.1618,9.7082,0;6.2537,3.1055,0;6.5994,4.0438,0;4.154,11.4818,0;3.2157,11.8275,0;12.6523,1.671,0;12.998,2.6093,0;7.2425,12.0139,0;8.0111,12.6536,0;2.5243,9.9508,0;3.4626,9.6051,0;14.529,.9795,0;15.171,1.2758,0;9.2906,11.1165,0;8.5221,10.4767,0;3.8083,10.5435,0;2.87,10.8892,0;13.5907,1.3252,0;13.9364,2.2636,0;7.8823,11.2453,0;8.6509,11.8851,0;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	ChEBI191330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191330.sdf