CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185351 (99986)

Formula C₆₁H₁₁₂O₅

MW 925.55

InChIKey PFTGNQCYADESFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 178

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 177

Rotat_Bonds 56

Unbranched_Chain 20

Chiral_Centers 1

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 22.56

logP 19.9069

PSA 61.83

MR 297.1

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.00634

PM7_Total_Energy_ev -10485.27267

PM7_Electronic_Energy_ev -173186.62585

PM7_Dipole_Debye 1.0431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 1.024

PM7_COSMO_Area_square_ang 883.1

PM7_COSMO_Volue_cubic_ang 1390.4

PM7_Electron_Affinity_ev -1.024

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 10.537

PM7_Global_Hardness_ev 5.2685

PM7_Global_Softness_ev 0.18980734554427256

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.317125

PM7_Electrophilicity_ev 1.7097637135807155

OPENEYE_Name [(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-octadecoxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=C/CCCCC)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,59H,4-15,18,21-24,27,30-58H2,1-3H3

InChI_3D 1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,59H,4-15,18,21-24,27,30-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-/t59-/m1/s1

AuxInfo 1/0/N:11,12,13,22,23,24,31,32,33,25,26,38,16,17,43,5,6,46,1,2,47,14,15,48,3,4,49,7,8,50,18,19,27,28,51,34,35,52,39,40,53,44,45,54,41,42,55,36,37,56,29,30,57,20,21,58,60,59,61,9,10,62,63,66,64,65/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s41;s40s42;s43;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d9;d10;s9s59;s10s61;s58s60;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;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;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:;2.3301,6.6962,0;-1,1.7321,0;1.3301,8.4282,0;-.5,-.866,0;3.3301,6.6962,0;-2,1.7321,0;.3301,8.4282,0;-7,10.3923,0;-5.768,12.9904,0;2,-5.1962,0;5.8301,2.366,0;-17.5,30.3109,0;-.5,.866,0;1.8301,7.5622,0;0,-1.7321,0;3.8301,5.8301,0;-2.5,2.5981,0;-.1699,9.2942,0;-6.5,9.5263,0;-4.9019,13.4904,0;1.5,-4.3301,0;5.3301,3.232,0;-17,29.4449,0;.5,-2.5981,0;4.3301,4.9641,0;-3,3.4641,0;-.6699,10.1603,0;-6,8.6603,0;-4.0359,13.9904,0;1,-3.4641,0;4.8301,4.0981,0;-16.5,28.5788,0;-3.5,4.3301,0;-1.1699,11.0263,0;-5.5,7.7942,0;-3.1699,14.4904,0;-16,27.7128,0;-4,5.1962,0;-1.6699,11.8923,0;-5,6.9282,0;-2.6699,13.6244,0;-15.5,26.8468,0;-4.5,6.0622,0;-2.1699,12.7583,0;-15,25.9808,0;-14.5,25.1147,0;-14,24.2487,0;-13.5,23.3827,0;-13,22.5167,0;-12.5,21.6506,0;-12,20.7846,0;-11.5,19.9186,0;-11,19.0526,0;-10.5,18.1865,0;-10,17.3205,0;-9.5,16.4545,0;-9,15.5885,0;-7,12.1244,0;-8,13.8564,0;-7.5,12.9904,0;-8,10.3923,0;-5.768,11.9904,0;-6.5,11.2583,0;-6.634,13.4904,0;-8.5,14.7224,0;.5,0,0;2.0801,6.2631,0;-.75,2.1651,0;1.5801,8.8612,0;-1,-.866,0;3.5801,7.1292,0;-2.25,1.299,0;.0801,7.9952,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;5.3971,2.116,0;6.2631,2.616,0;6.0801,1.933,0;-17.067,30.5609,0;-17.933,30.0609,0;-17.75,30.7439,0;-.067,1.116,0;-.933,.616,0;2.2631,7.8122,0;1.3971,7.3122,0;.433,-1.4821,0;-.433,-1.9821,0;3.3971,5.5801,0;4.2631,6.0801,0;-2.067,2.8481,0;-2.933,2.3481,0;.2631,9.5442,0;-.6029,9.0442,0;-6.933,9.2763,0;-6.067,9.7763,0;-4.6519,13.0574,0;-5.1519,13.9234,0;1.933,-4.0801,0;1.067,-4.5801,0;5.7631,3.482,0;4.8971,2.982,0;-17.433,29.1949,0;-16.567,29.6949,0;.067,-2.8481,0;.933,-2.3481,0;3.8971,4.7141,0;4.7631,5.2141,0;-2.567,3.7141,0;-3.433,3.2141,0;-.2369,10.4103,0;-1.1029,9.9103,0;-6.433,8.4103,0;-5.567,8.9103,0;-3.7859,13.5574,0;-4.2859,14.4234,0;1.433,-3.2141,0;.567,-3.7141,0;5.2631,4.3481,0;4.3971,3.8481,0;-16.933,28.3288,0;-16.067,28.8288,0;-3.067,4.5801,0;-3.933,4.0801,0;-.7369,11.2763,0;-1.6029,10.7763,0;-5.933,7.5442,0;-5.067,8.0442,0;-2.7369,14.7404,0;-3.4199,14.9234,0;-16.433,27.4628,0;-15.567,27.9628,0;-3.567,5.4462,0;-4.433,4.9462,0;-1.2369,12.1423,0;-2.1029,11.6423,0;-5.433,6.6782,0;-4.567,7.1782,0;-3.1029,13.3744,0;-2.2369,13.8744,0;-15.933,26.5968,0;-15.067,27.0968,0;-4.067,6.3122,0;-4.933,5.8122,0;-1.7369,13.0083,0;-2.6029,12.5083,0;-15.433,25.7308,0;-14.567,26.2308,0;-14.933,24.8647,0;-14.067,25.3647,0;-14.433,23.9987,0;-13.567,24.4987,0;-13.933,23.1327,0;-13.067,23.6327,0;-13.433,22.2667,0;-12.567,22.7667,0;-12.933,21.4006,0;-12.067,21.9006,0;-12.433,20.5346,0;-11.567,21.0346,0;-11.933,19.6686,0;-11.067,20.1686,0;-11.433,18.8026,0;-10.567,19.3026,0;-10.933,17.9365,0;-10.067,18.4365,0;-10.433,17.0705,0;-9.567,17.5705,0;-9.933,16.2045,0;-9.067,16.7045,0;-9.433,15.3385,0;-8.567,15.8385,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.567,14.1064,0;-8.433,13.6064,0;-7.933,12.7404,0;

Duplicates ChEBI185351

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185351.sdf

Formula	C₆₁H₁₁₂O₅
MW	925.55
InChIKey	PFTGNQCYADESFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	178
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	177
Rotat_Bonds	56
Unbranched_Chain	20
Chiral_Centers	1
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	22.56
logP	19.9069
PSA	61.83
MR	297.1
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.00634
PM7_Total_Energy_ev	-10485.27267
PM7_Electronic_Energy_ev	-173186.62585
PM7_Dipole_Debye	1.0431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	1.024
PM7_COSMO_Area_square_ang	883.1
PM7_COSMO_Volue_cubic_ang	1390.4
PM7_Electron_Affinity_ev	-1.024
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	10.537
PM7_Global_Hardness_ev	5.2685
PM7_Global_Softness_ev	0.18980734554427256
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.317125
PM7_Electrophilicity_ev	1.7097637135807155
OPENEYE_Name	[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-octadecoxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=C/CCCCC)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,59H,4-15,18,21-24,27,30-58H2,1-3H3
InChI_3D	1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,59H,4-15,18,21-24,27,30-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-/t59-/m1/s1
AuxInfo	1/0/N:11,12,13,22,23,24,31,32,33,25,26,38,16,17,43,5,6,46,1,2,47,14,15,48,3,4,49,7,8,50,18,19,27,28,51,34,35,52,39,40,53,44,45,54,41,42,55,36,37,56,29,30,57,20,21,58,60,59,61,9,10,62,63,66,64,65/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22s25;s23s26;s24;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s41;s40s42;s43;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d9;d10;s9s59;s10s61;s58s60;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;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;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:;2.3301,6.6962,0;-1,1.7321,0;1.3301,8.4282,0;-.5,-.866,0;3.3301,6.6962,0;-2,1.7321,0;.3301,8.4282,0;-7,10.3923,0;-5.768,12.9904,0;2,-5.1962,0;5.8301,2.366,0;-17.5,30.3109,0;-.5,.866,0;1.8301,7.5622,0;0,-1.7321,0;3.8301,5.8301,0;-2.5,2.5981,0;-.1699,9.2942,0;-6.5,9.5263,0;-4.9019,13.4904,0;1.5,-4.3301,0;5.3301,3.232,0;-17,29.4449,0;.5,-2.5981,0;4.3301,4.9641,0;-3,3.4641,0;-.6699,10.1603,0;-6,8.6603,0;-4.0359,13.9904,0;1,-3.4641,0;4.8301,4.0981,0;-16.5,28.5788,0;-3.5,4.3301,0;-1.1699,11.0263,0;-5.5,7.7942,0;-3.1699,14.4904,0;-16,27.7128,0;-4,5.1962,0;-1.6699,11.8923,0;-5,6.9282,0;-2.6699,13.6244,0;-15.5,26.8468,0;-4.5,6.0622,0;-2.1699,12.7583,0;-15,25.9808,0;-14.5,25.1147,0;-14,24.2487,0;-13.5,23.3827,0;-13,22.5167,0;-12.5,21.6506,0;-12,20.7846,0;-11.5,19.9186,0;-11,19.0526,0;-10.5,18.1865,0;-10,17.3205,0;-9.5,16.4545,0;-9,15.5885,0;-7,12.1244,0;-8,13.8564,0;-7.5,12.9904,0;-8,10.3923,0;-5.768,11.9904,0;-6.5,11.2583,0;-6.634,13.4904,0;-8.5,14.7224,0;.5,0,0;2.0801,6.2631,0;-.75,2.1651,0;1.5801,8.8612,0;-1,-.866,0;3.5801,7.1292,0;-2.25,1.299,0;.0801,7.9952,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;5.3971,2.116,0;6.2631,2.616,0;6.0801,1.933,0;-17.067,30.5609,0;-17.933,30.0609,0;-17.75,30.7439,0;-.067,1.116,0;-.933,.616,0;2.2631,7.8122,0;1.3971,7.3122,0;.433,-1.4821,0;-.433,-1.9821,0;3.3971,5.5801,0;4.2631,6.0801,0;-2.067,2.8481,0;-2.933,2.3481,0;.2631,9.5442,0;-.6029,9.0442,0;-6.933,9.2763,0;-6.067,9.7763,0;-4.6519,13.0574,0;-5.1519,13.9234,0;1.933,-4.0801,0;1.067,-4.5801,0;5.7631,3.482,0;4.8971,2.982,0;-17.433,29.1949,0;-16.567,29.6949,0;.067,-2.8481,0;.933,-2.3481,0;3.8971,4.7141,0;4.7631,5.2141,0;-2.567,3.7141,0;-3.433,3.2141,0;-.2369,10.4103,0;-1.1029,9.9103,0;-6.433,8.4103,0;-5.567,8.9103,0;-3.7859,13.5574,0;-4.2859,14.4234,0;1.433,-3.2141,0;.567,-3.7141,0;5.2631,4.3481,0;4.3971,3.8481,0;-16.933,28.3288,0;-16.067,28.8288,0;-3.067,4.5801,0;-3.933,4.0801,0;-.7369,11.2763,0;-1.6029,10.7763,0;-5.933,7.5442,0;-5.067,8.0442,0;-2.7369,14.7404,0;-3.4199,14.9234,0;-16.433,27.4628,0;-15.567,27.9628,0;-3.567,5.4462,0;-4.433,4.9462,0;-1.2369,12.1423,0;-2.1029,11.6423,0;-5.433,6.6782,0;-4.567,7.1782,0;-3.1029,13.3744,0;-2.2369,13.8744,0;-15.933,26.5968,0;-15.067,27.0968,0;-4.067,6.3122,0;-4.933,5.8122,0;-1.7369,13.0083,0;-2.6029,12.5083,0;-15.433,25.7308,0;-14.567,26.2308,0;-14.933,24.8647,0;-14.067,25.3647,0;-14.433,23.9987,0;-13.567,24.4987,0;-13.933,23.1327,0;-13.067,23.6327,0;-13.433,22.2667,0;-12.567,22.7667,0;-12.933,21.4006,0;-12.067,21.9006,0;-12.433,20.5346,0;-11.567,21.0346,0;-11.933,19.6686,0;-11.067,20.1686,0;-11.433,18.8026,0;-10.567,19.3026,0;-10.933,17.9365,0;-10.067,18.4365,0;-10.433,17.0705,0;-9.567,17.5705,0;-9.933,16.2045,0;-9.067,16.7045,0;-9.433,15.3385,0;-8.567,15.8385,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.567,14.1064,0;-8.433,13.6064,0;-7.933,12.7404,0;
Duplicates	ChEBI185351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185351.sdf