CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185151 (99810)

Formula C₅₈H₁₁₂O₆

MW 905.52

InChIKey QSIOCERNCBRQDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 176

Number_Heavy_Atoms 64

Number_Rings 0

Number_Bonds 175

Rotat_Bonds 57

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 23.93

logP 19.1592

PSA 78.9

MR 284.775

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.0466

PM7_Total_Energy_ev -10415.0758

PM7_Electronic_Energy_ev -156716.91401

PM7_Dipole_Debye 5.09261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.63

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 947.08

PM7_COSMO_Volue_cubic_ang 1375.58

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 10.63

PM7_Energy_Gap_ev 11.497

PM7_Global_Hardness_ev 5.7485

PM7_Global_Softness_ev 0.17395842393667912

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.437125

PM7_Electrophilicity_ev 2.072631316865269

OPENEYE_Name (3-icosanoyloxy-2-pentadecanoyloxy-propyl) icosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC

InChI 1/C58H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-38-41-44-47-50-56(59)62-53-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3

InChI_3D 1S/C58H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-38-41-44-47-50-56(59)62-53-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3

AuxInfo 1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,29,30,28,35,36,34,41,42,40,46,47,45,50,51,54,55,52,53,48,49,43,44,39,37,38,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,56,57,58,1,2,3,59,60,61,62,63,64/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(41,42)(44,45)(47,48)(50,51)(53,54)(56,57)(59,60)(62,63)/rA:176nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;s41;s42;s43;s44;s46;s47;s48;s49;s50s52;s51s53;;;s56s57;d1;d2;d3;s1s56;s2s57;s3s58;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;/rC:;1,5.1962,0;-1.2321,2.5981,0;-13.3564,9.5981,0;13.7224,-10.2321,0;10.5,21.6506,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-12.4904,9.0981,0;12.8564,-9.7321,0;10,20.7846,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-11.6244,8.5981,0;11.9904,-9.2321,0;9.5,19.9186,0;-.134,-2.2321,0;2.5,7.7942,0;-3.8301,4.0981,0;-10.7583,8.0981,0;11.1244,-8.7321,0;9,19.0526,0;.7321,-2.7321,0;3,8.6603,0;-4.6962,4.5981,0;-9.8923,7.5981,0;10.2583,-8.2321,0;8.5,18.1865,0;1.5981,-3.2321,0;3.5,9.5263,0;-5.5622,5.0981,0;-9.0263,7.0981,0;9.3923,-7.7321,0;8,17.3205,0;2.4641,-3.7321,0;4,10.3923,0;-6.4282,5.5981,0;-8.1603,6.5981,0;8.5263,-7.2321,0;7.5,16.4545,0;3.3301,-4.2321,0;4.5,11.2583,0;-7.2942,6.0981,0;7.6603,-6.7321,0;7,15.5885,0;4.1962,-4.7321,0;5,12.1244,0;6.7942,-6.2321,0;6.5,14.7224,0;5.0622,-5.2321,0;5.5,12.9904,0;5.9282,-5.7321,0;6,13.8564,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;10.067,21.9006,0;10.933,21.4006,0;10.75,22.0836,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;10.433,20.5346,0;9.567,21.0346,0;-1.433,-1.4821,0;-1.25,-2.1651,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;9.933,19.6686,0;9.067,20.1686,0;.116,-1.799,0;-.384,-2.6651,0;2.067,8.0442,0;2.933,7.5442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;10.8744,-9.1651,0;11.3744,-8.299,0;9.433,18.8026,0;8.567,19.3026,0;.9821,-2.299,0;.4821,-3.1651,0;2.567,8.9103,0;3.433,8.4103,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;8.933,17.9365,0;8.067,18.4365,0;1.8481,-2.799,0;1.3481,-3.6651,0;3.067,9.7763,0;3.933,9.2763,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;8.433,17.0705,0;7.567,17.5705,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.567,10.6423,0;4.433,10.1423,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;7.933,16.2045,0;7.067,16.7045,0;3.5801,-3.799,0;3.0801,-4.6651,0;4.067,11.5083,0;4.933,11.0083,0;-7.5442,5.6651,0;-7.0442,6.5311,0;7.4103,-7.1651,0;7.9103,-6.299,0;7.433,15.3385,0;6.567,15.8385,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.567,12.3744,0;5.433,11.8744,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.933,14.4724,0;6.067,14.9724,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.067,13.2404,0;5.933,12.7404,0;5.6782,-6.1651,0;6.1782,-5.299,0;6.433,13.6064,0;5.567,14.1064,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;

Duplicates ChEBI185151

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185151.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185151.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185151.sdf

Formula	C₅₈H₁₁₂O₆
MW	905.52
InChIKey	QSIOCERNCBRQDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	176
Number_Heavy_Atoms	64
Number_Rings	0
Number_Bonds	175
Rotat_Bonds	57
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	23.93
logP	19.1592
PSA	78.9
MR	284.775
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.0466
PM7_Total_Energy_ev	-10415.0758
PM7_Electronic_Energy_ev	-156716.91401
PM7_Dipole_Debye	5.09261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.63
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	947.08
PM7_COSMO_Volue_cubic_ang	1375.58
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	10.63
PM7_Energy_Gap_ev	11.497
PM7_Global_Hardness_ev	5.7485
PM7_Global_Softness_ev	0.17395842393667912
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.437125
PM7_Electrophilicity_ev	2.072631316865269
OPENEYE_Name	(3-icosanoyloxy-2-pentadecanoyloxy-propyl) icosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI	1/C58H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-38-41-44-47-50-56(59)62-53-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3
InChI_3D	1S/C58H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-38-41-44-47-50-56(59)62-53-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3
AuxInfo	1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,29,30,28,35,36,34,41,42,40,46,47,45,50,51,54,55,52,53,48,49,43,44,39,37,38,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,56,57,58,1,2,3,59,60,61,62,63,64/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(27,28)(29,30)(31,32)(33,34)(36,37)(38,39)(41,42)(44,45)(47,48)(50,51)(53,54)(56,57)(59,60)(62,63)/rA:176nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s40;s41;s42;s43;s44;s46;s47;s48;s49;s50s52;s51s53;;;s56s57;d1;d2;d3;s1s56;s2s57;s3s58;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;/rC:;1,5.1962,0;-1.2321,2.5981,0;-13.3564,9.5981,0;13.7224,-10.2321,0;10.5,21.6506,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-12.4904,9.0981,0;12.8564,-9.7321,0;10,20.7846,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-11.6244,8.5981,0;11.9904,-9.2321,0;9.5,19.9186,0;-.134,-2.2321,0;2.5,7.7942,0;-3.8301,4.0981,0;-10.7583,8.0981,0;11.1244,-8.7321,0;9,19.0526,0;.7321,-2.7321,0;3,8.6603,0;-4.6962,4.5981,0;-9.8923,7.5981,0;10.2583,-8.2321,0;8.5,18.1865,0;1.5981,-3.2321,0;3.5,9.5263,0;-5.5622,5.0981,0;-9.0263,7.0981,0;9.3923,-7.7321,0;8,17.3205,0;2.4641,-3.7321,0;4,10.3923,0;-6.4282,5.5981,0;-8.1603,6.5981,0;8.5263,-7.2321,0;7.5,16.4545,0;3.3301,-4.2321,0;4.5,11.2583,0;-7.2942,6.0981,0;7.6603,-6.7321,0;7,15.5885,0;4.1962,-4.7321,0;5,12.1244,0;6.7942,-6.2321,0;6.5,14.7224,0;5.0622,-5.2321,0;5.5,12.9904,0;5.9282,-5.7321,0;6,13.8564,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;10.067,21.9006,0;10.933,21.4006,0;10.75,22.0836,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;10.433,20.5346,0;9.567,21.0346,0;-1.433,-1.4821,0;-1.25,-2.1651,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;9.933,19.6686,0;9.067,20.1686,0;.116,-1.799,0;-.384,-2.6651,0;2.067,8.0442,0;2.933,7.5442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;10.8744,-9.1651,0;11.3744,-8.299,0;9.433,18.8026,0;8.567,19.3026,0;.9821,-2.299,0;.4821,-3.1651,0;2.567,8.9103,0;3.433,8.4103,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;8.933,17.9365,0;8.067,18.4365,0;1.8481,-2.799,0;1.3481,-3.6651,0;3.067,9.7763,0;3.933,9.2763,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;8.433,17.0705,0;7.567,17.5705,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.567,10.6423,0;4.433,10.1423,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;7.933,16.2045,0;7.067,16.7045,0;3.5801,-3.799,0;3.0801,-4.6651,0;4.067,11.5083,0;4.933,11.0083,0;-7.5442,5.6651,0;-7.0442,6.5311,0;7.4103,-7.1651,0;7.9103,-6.299,0;7.433,15.3385,0;6.567,15.8385,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.567,12.3744,0;5.433,11.8744,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.933,14.4724,0;6.067,14.9724,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.067,13.2404,0;5.933,12.7404,0;5.6782,-6.1651,0;6.1782,-5.299,0;6.433,13.6064,0;5.567,14.1064,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;
Duplicates	ChEBI185151
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185151.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185151.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185151.sdf