CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185560 (100181)

Formula C₆₁H₁₂₀O₅

MW 933.62

InChIKey FMJYQRZHDXWKIL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 186

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 185

Rotat_Bonds 60

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 25.99

logP 20.8029

PSA 61.83

MR 298.996

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.39661

PM7_Total_Energy_ev -10596.33546

PM7_Electronic_Energy_ev -163650.56394

PM7_Dipole_Debye 3.11675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev 0.992

PM7_COSMO_Area_square_ang 1017.49

PM7_COSMO_Volue_cubic_ang 1457.23

PM7_Electron_Affinity_ev -0.992

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 10.892

PM7_Global_Hardness_ev 5.446

PM7_Global_Softness_ev 0.1836210062431142

PM7_Chemical_Potential_ev -4.454

PM7_Electronigativity_ev 4.454

PM7_Back_Donation_Energy_ev -1.3615

PM7_Electrophilicity_ev 1.821347410943812

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

SMILES C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC

InChI 1/C61H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3

InChI_3D 1S/C61H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3

AuxInfo 1/0/N:3,4,5,8,9,10,13,14,15,18,19,20,23,24,25,28,29,30,33,34,35,38,39,40,43,44,45,48,49,50,46,47,41,42,51,36,37,52,31,32,53,26,27,54,21,22,55,16,17,56,11,12,57,6,7,58,59,60,61,1,2,62,63,66,64,65/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(33,34)(36,37)(39,40)(42,43)(45,46)(48,49)(51,52)(54,55)(57,58)(60,61)(62,63)(65,66)/rA:186nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s41;s42;s43s46;s44s47;s45;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d1;d2;s1s59;s2s60;s58s61;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s58;s59;s59;s60;s60;s61;/rC:;1,5.1962,0;13.7224,-10.2321,0;10.5,21.6506,0;-15.9545,12.0981,0;-.5,-.866,0;1.5,6.0622,0;12.8564,-9.7321,0;10,20.7846,0;-15.0885,11.5981,0;-1,-1.7321,0;2,6.9282,0;11.9904,-9.2321,0;9.5,19.9186,0;-14.2224,11.0981,0;-.134,-2.2321,0;2.5,7.7942,0;11.1244,-8.7321,0;9,19.0526,0;-13.3564,10.5981,0;.7321,-2.7321,0;3,8.6603,0;10.2583,-8.2321,0;8.5,18.1865,0;-12.4904,10.0981,0;1.5981,-3.2321,0;3.5,9.5263,0;9.3923,-7.7321,0;8,17.3205,0;-11.6244,9.5981,0;2.4641,-3.7321,0;4,10.3923,0;8.5263,-7.2321,0;7.5,16.4545,0;-10.7583,9.0981,0;3.3301,-4.2321,0;4.5,11.2583,0;7.6603,-6.7321,0;7,15.5885,0;-9.8923,8.5981,0;4.1962,-4.7321,0;5,12.1244,0;6.7942,-6.2321,0;6.5,14.7224,0;-9.0263,8.0981,0;5.0622,-5.2321,0;5.5,12.9904,0;5.9282,-5.7321,0;6,13.8564,0;-8.1603,7.5981,0;-7.2942,7.0981,0;-6.4282,6.5981,0;-5.5622,6.0981,0;-4.6962,5.5981,0;-3.8301,5.0981,0;-2.9641,4.5981,0;-2.0981,4.0981,0;-1.2321,3.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;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;-15.7045,12.5311,0;-16.2045,11.6651,0;-16.3875,12.3481,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;12.6064,-10.1651,0;13.1064,-9.299,0;10.433,20.5346,0;9.567,21.0346,0;-15.3385,11.1651,0;-14.8385,12.0311,0;-1.433,-1.4821,0;-1.25,-2.1651,0;1.567,7.1782,0;2.433,6.6782,0;11.7404,-9.6651,0;12.2404,-8.799,0;9.933,19.6686,0;9.067,20.1686,0;-14.4724,10.6651,0;-13.9724,11.5311,0;.116,-1.799,0;-.384,-2.6651,0;2.067,8.0442,0;2.933,7.5442,0;10.8744,-9.1651,0;11.3744,-8.299,0;9.433,18.8026,0;8.567,19.3026,0;-13.6064,10.1651,0;-13.1064,11.0311,0;.9821,-2.299,0;.4821,-3.1651,0;2.567,8.9103,0;3.433,8.4103,0;10.0083,-8.6651,0;10.5083,-7.799,0;8.933,17.9365,0;8.067,18.4365,0;-12.2404,10.5311,0;-12.7404,9.6651,0;1.8481,-2.799,0;1.3481,-3.6651,0;3.067,9.7763,0;3.933,9.2763,0;9.1423,-8.1651,0;9.6423,-7.299,0;8.433,17.0705,0;7.567,17.5705,0;-11.3744,10.0311,0;-11.8744,9.1651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.567,10.6423,0;4.433,10.1423,0;8.2763,-7.6651,0;8.7763,-6.799,0;7.933,16.2045,0;7.067,16.7045,0;-10.5083,9.5311,0;-11.0083,8.6651,0;3.5801,-3.799,0;3.0801,-4.6651,0;4.067,11.5083,0;4.933,11.0083,0;7.4103,-7.1651,0;7.9103,-6.299,0;7.433,15.3385,0;6.567,15.8385,0;-9.6423,9.0311,0;-10.1423,8.1651,0;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;-8.7763,8.5311,0;-9.2763,7.6651,0;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;-7.9103,8.0311,0;-8.4103,7.1651,0;-7.0442,7.5311,0;-7.5442,6.6651,0;-6.1782,7.0311,0;-6.6782,6.1651,0;-5.3122,6.5311,0;-5.8122,5.6651,0;-4.4462,6.0311,0;-4.9462,5.1651,0;-3.5801,5.5311,0;-4.0801,4.6651,0;-2.7141,5.0311,0;-3.2141,4.1651,0;-1.8481,4.5311,0;-2.3481,3.6651,0;-.9821,4.0311,0;-1.4821,3.1651,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;

Duplicates ChEBI185560

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185560.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185560.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185560.sdf

Formula	C₆₁H₁₂₀O₅
MW	933.62
InChIKey	FMJYQRZHDXWKIL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	186
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	185
Rotat_Bonds	60
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	25.99
logP	20.8029
PSA	61.83
MR	298.996
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.39661
PM7_Total_Energy_ev	-10596.33546
PM7_Electronic_Energy_ev	-163650.56394
PM7_Dipole_Debye	3.11675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	0.992
PM7_COSMO_Area_square_ang	1017.49
PM7_COSMO_Volue_cubic_ang	1457.23
PM7_Electron_Affinity_ev	-0.992
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	10.892
PM7_Global_Hardness_ev	5.446
PM7_Global_Softness_ev	0.1836210062431142
PM7_Chemical_Potential_ev	-4.454
PM7_Electronigativity_ev	4.454
PM7_Back_Donation_Energy_ev	-1.3615
PM7_Electrophilicity_ev	1.821347410943812
OPENEYE_Name	(3-icosanoyloxy-2-octadecoxy-propyl) icosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI	1/C61H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3
InChI_3D	1S/C61H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3
AuxInfo	1/0/N:3,4,5,8,9,10,13,14,15,18,19,20,23,24,25,28,29,30,33,34,35,38,39,40,43,44,45,48,49,50,46,47,41,42,51,36,37,52,31,32,53,26,27,54,21,22,55,16,17,56,11,12,57,6,7,58,59,60,61,1,2,62,63,66,64,65/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(33,34)(36,37)(39,40)(42,43)(45,46)(48,49)(51,52)(54,55)(57,58)(60,61)(62,63)(65,66)/rA:186nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s41;s42;s43s46;s44s47;s45;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d1;d2;s1s59;s2s60;s58s61;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s58;s59;s59;s60;s60;s61;/rC:;1,5.1962,0;13.7224,-10.2321,0;10.5,21.6506,0;-15.9545,12.0981,0;-.5,-.866,0;1.5,6.0622,0;12.8564,-9.7321,0;10,20.7846,0;-15.0885,11.5981,0;-1,-1.7321,0;2,6.9282,0;11.9904,-9.2321,0;9.5,19.9186,0;-14.2224,11.0981,0;-.134,-2.2321,0;2.5,7.7942,0;11.1244,-8.7321,0;9,19.0526,0;-13.3564,10.5981,0;.7321,-2.7321,0;3,8.6603,0;10.2583,-8.2321,0;8.5,18.1865,0;-12.4904,10.0981,0;1.5981,-3.2321,0;3.5,9.5263,0;9.3923,-7.7321,0;8,17.3205,0;-11.6244,9.5981,0;2.4641,-3.7321,0;4,10.3923,0;8.5263,-7.2321,0;7.5,16.4545,0;-10.7583,9.0981,0;3.3301,-4.2321,0;4.5,11.2583,0;7.6603,-6.7321,0;7,15.5885,0;-9.8923,8.5981,0;4.1962,-4.7321,0;5,12.1244,0;6.7942,-6.2321,0;6.5,14.7224,0;-9.0263,8.0981,0;5.0622,-5.2321,0;5.5,12.9904,0;5.9282,-5.7321,0;6,13.8564,0;-8.1603,7.5981,0;-7.2942,7.0981,0;-6.4282,6.5981,0;-5.5622,6.0981,0;-4.6962,5.5981,0;-3.8301,5.0981,0;-2.9641,4.5981,0;-2.0981,4.0981,0;-1.2321,3.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;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;-15.7045,12.5311,0;-16.2045,11.6651,0;-16.3875,12.3481,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;12.6064,-10.1651,0;13.1064,-9.299,0;10.433,20.5346,0;9.567,21.0346,0;-15.3385,11.1651,0;-14.8385,12.0311,0;-1.433,-1.4821,0;-1.25,-2.1651,0;1.567,7.1782,0;2.433,6.6782,0;11.7404,-9.6651,0;12.2404,-8.799,0;9.933,19.6686,0;9.067,20.1686,0;-14.4724,10.6651,0;-13.9724,11.5311,0;.116,-1.799,0;-.384,-2.6651,0;2.067,8.0442,0;2.933,7.5442,0;10.8744,-9.1651,0;11.3744,-8.299,0;9.433,18.8026,0;8.567,19.3026,0;-13.6064,10.1651,0;-13.1064,11.0311,0;.9821,-2.299,0;.4821,-3.1651,0;2.567,8.9103,0;3.433,8.4103,0;10.0083,-8.6651,0;10.5083,-7.799,0;8.933,17.9365,0;8.067,18.4365,0;-12.2404,10.5311,0;-12.7404,9.6651,0;1.8481,-2.799,0;1.3481,-3.6651,0;3.067,9.7763,0;3.933,9.2763,0;9.1423,-8.1651,0;9.6423,-7.299,0;8.433,17.0705,0;7.567,17.5705,0;-11.3744,10.0311,0;-11.8744,9.1651,0;2.7141,-3.299,0;2.2141,-4.1651,0;3.567,10.6423,0;4.433,10.1423,0;8.2763,-7.6651,0;8.7763,-6.799,0;7.933,16.2045,0;7.067,16.7045,0;-10.5083,9.5311,0;-11.0083,8.6651,0;3.5801,-3.799,0;3.0801,-4.6651,0;4.067,11.5083,0;4.933,11.0083,0;7.4103,-7.1651,0;7.9103,-6.299,0;7.433,15.3385,0;6.567,15.8385,0;-9.6423,9.0311,0;-10.1423,8.1651,0;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;-8.7763,8.5311,0;-9.2763,7.6651,0;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;-7.9103,8.0311,0;-8.4103,7.1651,0;-7.0442,7.5311,0;-7.5442,6.6651,0;-6.1782,7.0311,0;-6.6782,6.1651,0;-5.3122,6.5311,0;-5.8122,5.6651,0;-4.4462,6.0311,0;-4.9462,5.1651,0;-3.5801,5.5311,0;-4.0801,4.6651,0;-2.7141,5.0311,0;-3.2141,4.1651,0;-1.8481,4.5311,0;-2.3481,3.6651,0;-.9821,4.0311,0;-1.4821,3.1651,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;
Duplicates	ChEBI185560
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185560.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185560.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185560.sdf