CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184319 (99056)

Formula C₆₁H₁₂₀O₅

MW 933.62

InChIKey DHOLSVAKFBASDS-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 23

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 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 -509.6374

PM7_Total_Energy_ev -10596.35601

PM7_Electronic_Energy_ev -161713.82382

PM7_Dipole_Debye 1.60369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev 1.056

PM7_COSMO_Area_square_ang 1047.92

PM7_COSMO_Volue_cubic_ang 1439.59

PM7_Electron_Affinity_ev -1.056

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 10.925

PM7_Global_Hardness_ev 5.4625

PM7_Global_Softness_ev 0.18306636155606407

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.365625

PM7_Electrophilicity_ev 1.7773219450800914

OPENEYE_Name [(2~{S})-3-hexadecanoyloxy-2-octadecoxy-propyl] tetracosanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

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

InChI_3D 1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-58-59(57-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1

AuxInfo 1/0/N:4,5,3,9,10,8,14,15,13,19,20,18,24,25,23,29,30,28,34,35,33,39,40,38,42,43,45,50,47,49,48,46,44,41,51,36,37,52,31,32,53,26,27,54,21,22,55,16,17,56,11,12,57,6,7,58,59,60,61,1,2,62,63,66,64,65/rA:186cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33s36;s34;s35;s37;s39;s40;s41;s42;s44;s45;s46;s47s48;s43;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;-7.5,-12.9904,0;12.5,25.1147,0;-15.9545,12.0981,0;-.5,-.866,0;1.5,6.0622,0;-7,-12.1244,0;12,24.2487,0;-15.0885,11.5981,0;-1,-1.7321,0;2,6.9282,0;-6.5,-11.2583,0;11.5,23.3827,0;-14.2224,11.0981,0;-1.5,-2.5981,0;2.5,7.7942,0;-6,-10.3923,0;11,22.5167,0;-13.3564,10.5981,0;-2,-3.4641,0;3,8.6603,0;-5.5,-9.5263,0;10.5,21.6506,0;-12.4904,10.0981,0;-2.5,-4.3301,0;3.5,9.5263,0;-5,-8.6603,0;10,20.7846,0;-11.6244,9.5981,0;-3,-5.1962,0;4,10.3923,0;-4.5,-7.7942,0;9.5,19.9186,0;-10.7583,9.0981,0;-3.5,-6.0622,0;4.5,11.2583,0;-4,-6.9282,0;9,19.0525,0;-9.8923,8.5981,0;5,12.1244,0;8.5,18.1865,0;-9.0263,8.0981,0;5.5,12.9904,0;8,17.3205,0;6,13.8564,0;7.5,16.4545,0;6.5,14.7224,0;7,15.5885,0;-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;12.067,25.3647,0;12.933,24.8647,0;12.75,25.5477,0;-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;-6.567,-12.3744,0;-7.433,-11.8744,0;12.433,23.9987,0;11.567,24.4987,0;-15.3385,11.1651,0;-14.8385,12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-6.067,-11.5083,0;-6.933,-11.0083,0;11.933,23.1327,0;11.067,23.6327,0;-14.4724,10.6651,0;-13.9724,11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.067,8.0442,0;2.933,7.5442,0;-5.567,-10.6423,0;-6.433,-10.1423,0;11.433,22.2667,0;10.567,22.7667,0;-13.6064,10.1651,0;-13.1064,11.0311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;2.567,8.9103,0;3.433,8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;10.933,21.4006,0;10.067,21.9006,0;-12.2404,10.5311,0;-12.7404,9.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;3.067,9.7763,0;3.933,9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;10.433,20.5346,0;9.567,21.0346,0;-11.3744,10.0311,0;-11.8744,9.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;3.567,10.6423,0;4.433,10.1423,0;-4.067,-8.0442,0;-4.933,-7.5442,0;9.933,19.6686,0;9.067,20.1686,0;-10.5083,9.5311,0;-11.0083,8.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.067,11.5083,0;4.933,11.0083,0;-3.567,-7.1782,0;-4.433,-6.6782,0;9.433,18.8025,0;8.567,19.3025,0;-9.6423,9.0311,0;-10.1423,8.1651,0;4.567,12.3744,0;5.433,11.8744,0;8.933,17.9365,0;8.067,18.4365,0;-8.7763,8.5311,0;-9.2763,7.6651,0;5.067,13.2404,0;5.933,12.7404,0;8.433,17.0705,0;7.567,17.5705,0;5.567,14.1064,0;6.433,13.6064,0;7.933,16.2045,0;7.067,16.7045,0;6.067,14.9724,0;6.933,14.4724,0;7.433,15.3385,0;6.567,15.8385,0;-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 ChEBI184319

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184319.sdf

Formula	C₆₁H₁₂₀O₅
MW	933.62
InChIKey	DHOLSVAKFBASDS-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	23
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	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	-509.6374
PM7_Total_Energy_ev	-10596.35601
PM7_Electronic_Energy_ev	-161713.82382
PM7_Dipole_Debye	1.60369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	1.056
PM7_COSMO_Area_square_ang	1047.92
PM7_COSMO_Volue_cubic_ang	1439.59
PM7_Electron_Affinity_ev	-1.056
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	10.925
PM7_Global_Hardness_ev	5.4625
PM7_Global_Softness_ev	0.18306636155606407
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.365625
PM7_Electrophilicity_ev	1.7773219450800914
OPENEYE_Name	[(2~{S})-3-hexadecanoyloxy-2-octadecoxy-propyl] tetracosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI	1/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-58-59(57-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3
InChI_3D	1S/C61H120O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-37-40-43-46-49-52-55-61(63)66-58-59(57-65-60(62)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)64-56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3/t59-/m0/s1
AuxInfo	1/0/N:4,5,3,9,10,8,14,15,13,19,20,18,24,25,23,29,30,28,34,35,33,39,40,38,42,43,45,50,47,49,48,46,44,41,51,36,37,52,31,32,53,26,27,54,21,22,55,16,17,56,11,12,57,6,7,58,59,60,61,1,2,62,63,66,64,65/rA:186cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33s36;s34;s35;s37;s39;s40;s41;s42;s44;s45;s46;s47s48;s43;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;-7.5,-12.9904,0;12.5,25.1147,0;-15.9545,12.0981,0;-.5,-.866,0;1.5,6.0622,0;-7,-12.1244,0;12,24.2487,0;-15.0885,11.5981,0;-1,-1.7321,0;2,6.9282,0;-6.5,-11.2583,0;11.5,23.3827,0;-14.2224,11.0981,0;-1.5,-2.5981,0;2.5,7.7942,0;-6,-10.3923,0;11,22.5167,0;-13.3564,10.5981,0;-2,-3.4641,0;3,8.6603,0;-5.5,-9.5263,0;10.5,21.6506,0;-12.4904,10.0981,0;-2.5,-4.3301,0;3.5,9.5263,0;-5,-8.6603,0;10,20.7846,0;-11.6244,9.5981,0;-3,-5.1962,0;4,10.3923,0;-4.5,-7.7942,0;9.5,19.9186,0;-10.7583,9.0981,0;-3.5,-6.0622,0;4.5,11.2583,0;-4,-6.9282,0;9,19.0525,0;-9.8923,8.5981,0;5,12.1244,0;8.5,18.1865,0;-9.0263,8.0981,0;5.5,12.9904,0;8,17.3205,0;6,13.8564,0;7.5,16.4545,0;6.5,14.7224,0;7,15.5885,0;-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;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;12.067,25.3647,0;12.933,24.8647,0;12.75,25.5477,0;-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;-6.567,-12.3744,0;-7.433,-11.8744,0;12.433,23.9987,0;11.567,24.4987,0;-15.3385,11.1651,0;-14.8385,12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-6.067,-11.5083,0;-6.933,-11.0083,0;11.933,23.1327,0;11.067,23.6327,0;-14.4724,10.6651,0;-13.9724,11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.067,8.0442,0;2.933,7.5442,0;-5.567,-10.6423,0;-6.433,-10.1423,0;11.433,22.2667,0;10.567,22.7667,0;-13.6064,10.1651,0;-13.1064,11.0311,0;-1.567,-3.7141,0;-2.433,-3.2141,0;2.567,8.9103,0;3.433,8.4103,0;-5.067,-9.7763,0;-5.933,-9.2763,0;10.933,21.4006,0;10.067,21.9006,0;-12.2404,10.5311,0;-12.7404,9.6651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;3.067,9.7763,0;3.933,9.2763,0;-4.567,-8.9103,0;-5.433,-8.4103,0;10.433,20.5346,0;9.567,21.0346,0;-11.3744,10.0311,0;-11.8744,9.1651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;3.567,10.6423,0;4.433,10.1423,0;-4.067,-8.0442,0;-4.933,-7.5442,0;9.933,19.6686,0;9.067,20.1686,0;-10.5083,9.5311,0;-11.0083,8.6651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.067,11.5083,0;4.933,11.0083,0;-3.567,-7.1782,0;-4.433,-6.6782,0;9.433,18.8025,0;8.567,19.3025,0;-9.6423,9.0311,0;-10.1423,8.1651,0;4.567,12.3744,0;5.433,11.8744,0;8.933,17.9365,0;8.067,18.4365,0;-8.7763,8.5311,0;-9.2763,7.6651,0;5.067,13.2404,0;5.933,12.7404,0;8.433,17.0705,0;7.567,17.5705,0;5.567,14.1064,0;6.433,13.6064,0;7.933,16.2045,0;7.067,16.7045,0;6.067,14.9724,0;6.933,14.4724,0;7.433,15.3385,0;6.567,15.8385,0;-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	ChEBI184319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184319.sdf