CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184860 (99550)

Formula C₆₁H₁₀₀O₆

MW 929.46

InChIKey YJGSRUSBXRDZRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 167

Number_Heavy_Atoms 67

Number_Rings 0

Number_Bonds 166

Rotat_Bonds 51

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 18.31

logP 18.3135

PSA 78.9

MR 294.93

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.91404

PM7_Total_Energy_ev -10615.15002

PM7_Electronic_Energy_ev -170463.29576

PM7_Dipole_Debye 3.63146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 846.94

PM7_COSMO_Volue_cubic_ang 1428.65

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 1.83400633775351

OPENEYE_Name [(2~{S})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(~{Z})-octadec-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-21,23,25,27-28,30-31,33,36,39,45,48,58H,4-8,10-11,13-15,17,22,24,26,29,32,34-35,37-38,40-44,46-47,49-57H2,1-3H3

InChI_3D 1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-21,23,25,27-28,30-31,33,36,39,45,48,58H,4-8,10-11,13-15,17,22,24,26,29,32,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b12-9-,19-16-,21-18-,23-20-,28-25-,31-30-,33-27-,39-36-,48-45-/t58-/m0/s1

AuxInfo 1/0/N:23,24,22,40,41,31,48,49,13,42,51,9,33,44,27,15,35,7,11,17,8,29,18,30,6,36,12,4,26,2,1,45,16,25,52,3,34,56,5,43,58,28,50,57,10,55,53,14,54,46,32,47,38,37,39,60,59,61,20,19,21,63,62,64,66,65,67/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;w17;;;;;;;s1s3;s2s4;s7s9;s5s10;s6s11;s8s12;s13s22;s14;s15;s16;s17;s18;s19s32;s20;s21;s23;s24;s33;s34;s35;s36;s38;s39;s40s42;s41;s43;s44s49;s45;s46;s47;s50s54;s52;s53;s56s57;;;s59s60;d19;d20;d21;s19s59;s20s60;s21s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;5.2583,14.1603,0;4.3923,14.6603,0;6.9904,15.1603,0;-3,3.4641,0;1,-5.1962,0;2.6603,13.6603,0;7.8564,14.6603,0;-4,3.4641,0;2,-5.1962,0;2.6603,12.6603,0;-12.5,19.9186,0;-11.5,19.9186,0;-5.5,6.0622,0;-6.5,11.2583,0;-4.2679,8.6603,0;9.5885,15.6603,0;4.5,-9.5263,0;-15.5,14.7224,0;-.5,.866,0;0,-1.7321,0;6.1244,14.6603,0;-2.5,2.5981,0;.5,-4.3301,0;3.5263,14.1603,0;8.7224,15.1603,0;-4.5,4.3301,0;2.5,-6.0622,0;1.7942,12.1603,0;-13,19.0526,0;-11,19.0526,0;-5,5.1962,0;-7,12.1244,0;-3.4019,9.1603,0;4,-8.6603,0;-15,15.5885,0;3,-6.9282,0;.9282,11.6603,0;-13.5,18.1865,0;-10.5,18.1865,0;-7.5,12.9904,0;-2.5359,9.6603,0;3.5,-7.7942,0;-14.5,16.4545,0;.0622,11.1603,0;-14,17.3205,0;-10,17.3205,0;-8,13.8564,0;-1.6699,10.1603,0;-.8038,10.6603,0;-9.5,16.4545,0;-8.5,14.7224,0;-9,15.5885,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-6.5,6.0622,0;-5.5,11.2583,0;-4.2679,7.6603,0;-5,6.9282,0;-7,10.3923,0;-5.134,9.1603,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;5.2583,13.6603,0;4.3923,15.1603,0;6.9904,15.6603,0;-2.75,3.8971,0;.75,-5.6292,0;2.2272,13.9103,0;7.8564,14.1603,0;-4.25,3.0311,0;2.25,-4.7631,0;3.0933,12.4103,0;-12.75,20.3516,0;-11.25,20.3516,0;9.3385,16.0933,0;9.8385,15.2272,0;10.0215,15.9103,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-15.067,14.4724,0;-15.933,14.9724,0;-15.75,14.2894,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;5.8744,15.0933,0;6.3744,14.2272,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;3.2763,14.5933,0;3.7763,13.7272,0;8.4724,15.5933,0;8.9724,14.7272,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;1.5442,12.5933,0;2.0442,11.7272,0;-12.567,18.8026,0;-13.433,19.3026,0;-11.433,18.8026,0;-10.567,19.3026,0;-5.433,4.9462,0;-4.567,5.4462,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.1519,8.7272,0;-3.6519,9.5933,0;4.433,-8.4103,0;3.567,-8.9103,0;-15.433,15.8385,0;-14.567,15.3385,0;2.567,-7.1782,0;3.433,-6.6782,0;.6782,12.0933,0;1.1782,11.2272,0;-13.067,17.9365,0;-13.933,18.4365,0;-10.933,17.9365,0;-10.067,18.4365,0;-7.067,13.2404,0;-7.933,12.7404,0;-2.2859,9.2272,0;-2.7859,10.0933,0;3.933,-7.5442,0;3.067,-8.0442,0;-14.933,16.7045,0;-14.067,16.2045,0;-.1878,11.5933,0;.3122,10.7272,0;-13.567,17.0705,0;-14.433,17.5705,0;-10.433,17.0705,0;-9.567,17.5705,0;-7.567,14.1064,0;-8.433,13.6064,0;-1.4199,9.7272,0;-1.9199,10.5933,0;-1.0538,11.0933,0;-.5538,10.2272,0;-9.933,16.2045,0;-9.067,16.7045,0;-8.067,14.9724,0;-8.933,14.4724,0;-9.433,15.3385,0;-8.567,15.8385,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-6.433,8.4103,0;

Duplicates ChEBI184860

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184860.sdf

Formula	C₆₁H₁₀₀O₆
MW	929.46
InChIKey	YJGSRUSBXRDZRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	167
Number_Heavy_Atoms	67
Number_Rings	0
Number_Bonds	166
Rotat_Bonds	51
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	18.31
logP	18.3135
PSA	78.9
MR	294.93
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.91404
PM7_Total_Energy_ev	-10615.15002
PM7_Electronic_Energy_ev	-170463.29576
PM7_Dipole_Debye	3.63146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	846.94
PM7_COSMO_Volue_cubic_ang	1428.65
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	1.83400633775351
OPENEYE_Name	[(2~{S})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(~{Z})-octadec-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-21,23,25,27-28,30-31,33,36,39,45,48,58H,4-8,10-11,13-15,17,22,24,26,29,32,34-35,37-38,40-44,46-47,49-57H2,1-3H3
InChI_3D	1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-21,23,25,27-28,30-31,33,36,39,45,48,58H,4-8,10-11,13-15,17,22,24,26,29,32,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b12-9-,19-16-,21-18-,23-20-,28-25-,31-30-,33-27-,39-36-,48-45-/t58-/m0/s1
AuxInfo	1/0/N:23,24,22,40,41,31,48,49,13,42,51,9,33,44,27,15,35,7,11,17,8,29,18,30,6,36,12,4,26,2,1,45,16,25,52,3,34,56,5,43,58,28,50,57,10,55,53,14,54,46,32,47,38,37,39,60,59,61,20,19,21,63,62,64,66,65,67/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;w17;;;;;;;s1s3;s2s4;s7s9;s5s10;s6s11;s8s12;s13s22;s14;s15;s16;s17;s18;s19s32;s20;s21;s23;s24;s33;s34;s35;s36;s38;s39;s40s42;s41;s43;s44s49;s45;s46;s47;s50s54;s52;s53;s56s57;;;s59s60;d19;d20;d21;s19s59;s20s60;s21s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;5.2583,14.1603,0;4.3923,14.6603,0;6.9904,15.1603,0;-3,3.4641,0;1,-5.1962,0;2.6603,13.6603,0;7.8564,14.6603,0;-4,3.4641,0;2,-5.1962,0;2.6603,12.6603,0;-12.5,19.9186,0;-11.5,19.9186,0;-5.5,6.0622,0;-6.5,11.2583,0;-4.2679,8.6603,0;9.5885,15.6603,0;4.5,-9.5263,0;-15.5,14.7224,0;-.5,.866,0;0,-1.7321,0;6.1244,14.6603,0;-2.5,2.5981,0;.5,-4.3301,0;3.5263,14.1603,0;8.7224,15.1603,0;-4.5,4.3301,0;2.5,-6.0622,0;1.7942,12.1603,0;-13,19.0526,0;-11,19.0526,0;-5,5.1962,0;-7,12.1244,0;-3.4019,9.1603,0;4,-8.6603,0;-15,15.5885,0;3,-6.9282,0;.9282,11.6603,0;-13.5,18.1865,0;-10.5,18.1865,0;-7.5,12.9904,0;-2.5359,9.6603,0;3.5,-7.7942,0;-14.5,16.4545,0;.0622,11.1603,0;-14,17.3205,0;-10,17.3205,0;-8,13.8564,0;-1.6699,10.1603,0;-.8038,10.6603,0;-9.5,16.4545,0;-8.5,14.7224,0;-9,15.5885,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-6.5,6.0622,0;-5.5,11.2583,0;-4.2679,7.6603,0;-5,6.9282,0;-7,10.3923,0;-5.134,9.1603,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;5.2583,13.6603,0;4.3923,15.1603,0;6.9904,15.6603,0;-2.75,3.8971,0;.75,-5.6292,0;2.2272,13.9103,0;7.8564,14.1603,0;-4.25,3.0311,0;2.25,-4.7631,0;3.0933,12.4103,0;-12.75,20.3516,0;-11.25,20.3516,0;9.3385,16.0933,0;9.8385,15.2272,0;10.0215,15.9103,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-15.067,14.4724,0;-15.933,14.9724,0;-15.75,14.2894,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;5.8744,15.0933,0;6.3744,14.2272,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;3.2763,14.5933,0;3.7763,13.7272,0;8.4724,15.5933,0;8.9724,14.7272,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;1.5442,12.5933,0;2.0442,11.7272,0;-12.567,18.8026,0;-13.433,19.3026,0;-11.433,18.8026,0;-10.567,19.3026,0;-5.433,4.9462,0;-4.567,5.4462,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.1519,8.7272,0;-3.6519,9.5933,0;4.433,-8.4103,0;3.567,-8.9103,0;-15.433,15.8385,0;-14.567,15.3385,0;2.567,-7.1782,0;3.433,-6.6782,0;.6782,12.0933,0;1.1782,11.2272,0;-13.067,17.9365,0;-13.933,18.4365,0;-10.933,17.9365,0;-10.067,18.4365,0;-7.067,13.2404,0;-7.933,12.7404,0;-2.2859,9.2272,0;-2.7859,10.0933,0;3.933,-7.5442,0;3.067,-8.0442,0;-14.933,16.7045,0;-14.067,16.2045,0;-.1878,11.5933,0;.3122,10.7272,0;-13.567,17.0705,0;-14.433,17.5705,0;-10.433,17.0705,0;-9.567,17.5705,0;-7.567,14.1064,0;-8.433,13.6064,0;-1.4199,9.7272,0;-1.9199,10.5933,0;-1.0538,11.0933,0;-.5538,10.2272,0;-9.933,16.2045,0;-9.067,16.7045,0;-8.067,14.9724,0;-8.933,14.4724,0;-9.433,15.3385,0;-8.567,15.8385,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.067,9.7763,0;-6.933,9.2763,0;-6.433,8.4103,0;
Duplicates	ChEBI184860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184860.sdf