CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184882 (99570)

Formula C₆₁H₁₁₀O₆

MW 939.54

InChIKey XQLSSUQHKWUYMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 177

Number_Heavy_Atoms 67

Number_Rings 0

Number_Bonds 176

Rotat_Bonds 56

Unbranched_Chain 21

Chiral_Centers 1

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 21.57

logP 19.4335

PSA 78.9

MR 297.3

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.47226

PM7_Total_Energy_ev -10754.02547

PM7_Electronic_Energy_ev -171633.78263

PM7_Dipole_Debye 3.83185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 898.89

PM7_COSMO_Volue_cubic_ang 1373.34

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 10.381

PM7_Global_Hardness_ev 5.1905

PM7_Global_Softness_ev 0.1926596666987766

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.297625

PM7_Electrophilicity_ev 1.8223822608611888

OPENEYE_Name [(1~{S})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC

InChI 1/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h17,20-21,24-26,28,32,58H,4-16,18-19,22-23,27,29-31,33-57H2,1-3H3

InChI_3D 1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h17,20-21,24-26,28,32,58H,4-16,18-19,22-23,27,29-31,33-57H2,1-3H3/b20-17-,24-21-,28-25-,32-26-/t58-/m1/s1

AuxInfo 1/0/N:14,12,13,27,25,26,39,37,38,48,28,41,50,16,30,42,3,18,31,1,5,20,15,6,7,2,19,8,21,33,44,4,32,52,17,43,56,29,51,58,40,55,57,49,53,54,45,46,47,34,35,36,22,23,24,59,60,61,9,10,11,62,63,64,65,66,67/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s20;s19;s21;s22;s23;s24;s25s28;s26;s27;s29;s30s38;s31;s32;s33;s34;s35;s36;s39;s40s45;s42s48;s43;s44;s46;s47;s51s53;s52;s54;s56s57;;;s59s60;d9;d10;d11;s9s59;s10s60;s11s61;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;6.9282,2,0;5.9282,2,0;4.9641,-3.3301,0;5.4641,-2.4641,0;-4.634,8.2942,0;.5622,9.2942,0;-.5359,7.9282,0;2,-5.1962,0;9.9282,-3.1961,0;8.9641,-10.2583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;7.4282,1.134,0;5.4282,2.866,0;5.4641,-4.1962,0;4.9641,-1.5981,0;-5.5,7.7942,0;1.4282,9.7942,0;-.0359,7.0622,0;1.5,-4.3301,0;9.4282,-2.3301,0;8.4641,-9.3923,0;.5,-2.5981,0;-3,3.4641,0;7.9282,.268,0;5.9641,-5.0622,0;4.9282,3.7321,0;4.4641,-.732,0;-5,6.9282,0;1.9282,8.9282,0;.4641,6.1962,0;1,-3.4641,0;8.9282,-1.4641,0;7.9641,-8.5263,0;-3.5,4.3301,0;8.4282,-.5981,0;6.4641,-5.9282,0;4.4282,4.5981,0;3.9641,.134,0;-4.5,6.0622,0;2.4282,8.0622,0;.9641,5.3301,0;7.4641,-7.6603,0;-4,5.1962,0;6.9641,-6.7942,0;3.9282,5.4641,0;3.4641,1,0;2.9282,7.1962,0;1.4641,4.4641,0;3.4282,6.3301,0;2.9641,1.866,0;1.9641,3.5981,0;2.4641,2.7321,0;-2.9019,8.2942,0;-1.1699,9.2942,0;-2.0359,8.7942,0;-4.634,9.2942,0;.5622,8.2942,0;-.0359,8.7942,0;-3.7679,7.7942,0;-.3038,9.7942,0;-1.5359,7.9282,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;7.1782,2.433,0;5.6782,1.567,0;4.4641,-3.3301,0;5.9641,-2.4641,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.4952,-3.4461,0;10.3612,-2.9461,0;10.1782,-3.6292,0;9.3971,-10.0083,0;8.5311,-10.5083,0;9.2141,-10.6913,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;6.9952,.884,0;7.8612,1.384,0;5.8612,3.116,0;4.9952,2.616,0;5.8971,-3.9462,0;5.0311,-4.4462,0;4.5311,-1.8481,0;5.3971,-1.3481,0;-5.75,8.2272,0;-5.933,7.5442,0;1.1782,10.2272,0;1.8612,10.0442,0;.3971,7.3122,0;-.4689,6.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;9.8612,-2.0801,0;8.9952,-2.5801,0;8.0311,-9.6423,0;8.8971,-9.1423,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;7.4952,.018,0;8.3612,.518,0;6.3971,-4.8122,0;5.5311,-5.3122,0;5.3612,3.9821,0;4.4952,3.4821,0;4.0311,-.982,0;4.8971,-.482,0;-5.433,6.6782,0;-4.567,7.1782,0;1.4952,8.6782,0;2.3612,9.1782,0;.8971,6.4462,0;.0311,5.9462,0;1.433,-3.2141,0;.567,-3.7141,0;9.3612,-1.2141,0;8.4952,-1.7141,0;7.5311,-8.7763,0;8.3971,-8.2763,0;-3.067,4.5801,0;-3.933,4.0801,0;7.9952,-.8481,0;8.8612,-.3481,0;6.8971,-5.6782,0;6.0311,-6.1782,0;4.8612,4.8481,0;3.9952,4.3481,0;3.5311,-.116,0;4.3971,.384,0;-4.933,5.8122,0;-4.067,6.3122,0;1.9952,7.8122,0;2.8612,8.3122,0;1.3971,5.5801,0;.5311,5.0801,0;7.0311,-7.9103,0;7.8971,-7.4103,0;-3.567,5.4462,0;-4.433,4.9462,0;7.3971,-6.5442,0;6.5311,-7.0442,0;4.3612,5.7141,0;3.4952,5.2141,0;3.0311,.75,0;3.8971,1.25,0;2.4952,6.9462,0;3.3612,7.4462,0;1.8971,4.7141,0;1.0311,4.2141,0;3.8612,6.5801,0;2.9952,6.0801,0;2.5311,1.616,0;3.3971,2.116,0;2.3971,3.8481,0;1.5311,3.3481,0;2.0311,2.4821,0;2.8971,2.9821,0;-3.1519,8.7272,0;-2.6519,7.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.2859,9.2272,0;

Duplicates ChEBI184882

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184882.sdf

Formula	C₆₁H₁₁₀O₆
MW	939.54
InChIKey	XQLSSUQHKWUYMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	177
Number_Heavy_Atoms	67
Number_Rings	0
Number_Bonds	176
Rotat_Bonds	56
Unbranched_Chain	21
Chiral_Centers	1
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	21.57
logP	19.4335
PSA	78.9
MR	297.3
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.47226
PM7_Total_Energy_ev	-10754.02547
PM7_Electronic_Energy_ev	-171633.78263
PM7_Dipole_Debye	3.83185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	898.89
PM7_COSMO_Volue_cubic_ang	1373.34
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	10.381
PM7_Global_Hardness_ev	5.1905
PM7_Global_Softness_ev	0.1926596666987766
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.297625
PM7_Electrophilicity_ev	1.8223822608611888
OPENEYE_Name	[(1~{S})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI	1/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h17,20-21,24-26,28,32,58H,4-16,18-19,22-23,27,29-31,33-57H2,1-3H3
InChI_3D	1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h17,20-21,24-26,28,32,58H,4-16,18-19,22-23,27,29-31,33-57H2,1-3H3/b20-17-,24-21-,28-25-,32-26-/t58-/m1/s1
AuxInfo	1/0/N:14,12,13,27,25,26,39,37,38,48,28,41,50,16,30,42,3,18,31,1,5,20,15,6,7,2,19,8,21,33,44,4,32,52,17,43,56,29,51,58,40,55,57,49,53,54,45,46,47,34,35,36,22,23,24,59,60,61,9,10,11,62,63,64,65,66,67/rA:177cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s20;s19;s21;s22;s23;s24;s25s28;s26;s27;s29;s30s38;s31;s32;s33;s34;s35;s36;s39;s40s45;s42s48;s43;s44;s46;s47;s51s53;s52;s54;s56s57;;;s59s60;d9;d10;d11;s9s59;s10s60;s11s61;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;6.9282,2,0;5.9282,2,0;4.9641,-3.3301,0;5.4641,-2.4641,0;-4.634,8.2942,0;.5622,9.2942,0;-.5359,7.9282,0;2,-5.1962,0;9.9282,-3.1961,0;8.9641,-10.2583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;7.4282,1.134,0;5.4282,2.866,0;5.4641,-4.1962,0;4.9641,-1.5981,0;-5.5,7.7942,0;1.4282,9.7942,0;-.0359,7.0622,0;1.5,-4.3301,0;9.4282,-2.3301,0;8.4641,-9.3923,0;.5,-2.5981,0;-3,3.4641,0;7.9282,.268,0;5.9641,-5.0622,0;4.9282,3.7321,0;4.4641,-.732,0;-5,6.9282,0;1.9282,8.9282,0;.4641,6.1962,0;1,-3.4641,0;8.9282,-1.4641,0;7.9641,-8.5263,0;-3.5,4.3301,0;8.4282,-.5981,0;6.4641,-5.9282,0;4.4282,4.5981,0;3.9641,.134,0;-4.5,6.0622,0;2.4282,8.0622,0;.9641,5.3301,0;7.4641,-7.6603,0;-4,5.1962,0;6.9641,-6.7942,0;3.9282,5.4641,0;3.4641,1,0;2.9282,7.1962,0;1.4641,4.4641,0;3.4282,6.3301,0;2.9641,1.866,0;1.9641,3.5981,0;2.4641,2.7321,0;-2.9019,8.2942,0;-1.1699,9.2942,0;-2.0359,8.7942,0;-4.634,9.2942,0;.5622,8.2942,0;-.0359,8.7942,0;-3.7679,7.7942,0;-.3038,9.7942,0;-1.5359,7.9282,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;7.1782,2.433,0;5.6782,1.567,0;4.4641,-3.3301,0;5.9641,-2.4641,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.4952,-3.4461,0;10.3612,-2.9461,0;10.1782,-3.6292,0;9.3971,-10.0083,0;8.5311,-10.5083,0;9.2141,-10.6913,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;6.9952,.884,0;7.8612,1.384,0;5.8612,3.116,0;4.9952,2.616,0;5.8971,-3.9462,0;5.0311,-4.4462,0;4.5311,-1.8481,0;5.3971,-1.3481,0;-5.75,8.2272,0;-5.933,7.5442,0;1.1782,10.2272,0;1.8612,10.0442,0;.3971,7.3122,0;-.4689,6.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;9.8612,-2.0801,0;8.9952,-2.5801,0;8.0311,-9.6423,0;8.8971,-9.1423,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;7.4952,.018,0;8.3612,.518,0;6.3971,-4.8122,0;5.5311,-5.3122,0;5.3612,3.9821,0;4.4952,3.4821,0;4.0311,-.982,0;4.8971,-.482,0;-5.433,6.6782,0;-4.567,7.1782,0;1.4952,8.6782,0;2.3612,9.1782,0;.8971,6.4462,0;.0311,5.9462,0;1.433,-3.2141,0;.567,-3.7141,0;9.3612,-1.2141,0;8.4952,-1.7141,0;7.5311,-8.7763,0;8.3971,-8.2763,0;-3.067,4.5801,0;-3.933,4.0801,0;7.9952,-.8481,0;8.8612,-.3481,0;6.8971,-5.6782,0;6.0311,-6.1782,0;4.8612,4.8481,0;3.9952,4.3481,0;3.5311,-.116,0;4.3971,.384,0;-4.933,5.8122,0;-4.067,6.3122,0;1.9952,7.8122,0;2.8612,8.3122,0;1.3971,5.5801,0;.5311,5.0801,0;7.0311,-7.9103,0;7.8971,-7.4103,0;-3.567,5.4462,0;-4.433,4.9462,0;7.3971,-6.5442,0;6.5311,-7.0442,0;4.3612,5.7141,0;3.4952,5.2141,0;3.0311,.75,0;3.8971,1.25,0;2.4952,6.9462,0;3.3612,7.4462,0;1.8971,4.7141,0;1.0311,4.2141,0;3.8612,6.5801,0;2.9952,6.0801,0;2.5311,1.616,0;3.3971,2.116,0;2.3971,3.8481,0;1.5311,3.3481,0;2.0311,2.4821,0;2.8971,2.9821,0;-3.1519,8.7272,0;-2.6519,7.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.2859,9.2272,0;
Duplicates	ChEBI184882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184882.sdf