CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186572 (101088)

Formula C₃₈H₆₈O₄

MW 588.95

InChIKey TWSDQPAKNQMSSC-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 34

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 13.31

logP 12.2239

PSA 63.6

MR 186.415

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.45822

PM7_Total_Energy_ev -6769.40167

PM7_Electronic_Energy_ev -83351.17274

PM7_Dipole_Debye 1.88198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 598.58

PM7_COSMO_Volue_cubic_ang 897.6

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 10.088

PM7_Global_Hardness_ev 5.044

PM7_Global_Softness_ev 0.19825535289452814

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.261

PM7_Electrophilicity_ev 2.099365979381443

OPENEYE_Name (9~{Z},11~{R},12~{Z},15~{Z})-11-icosanoyloxyoctadeca-9,12,15-trienoic acid

SMILES C(=CCC)CC=CC(C=CCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](/C=CC/C=CCC)/C=CCCCCCCCC(=O)O

InChI 1/C38H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-21-20-22-26-30-34-37(39)40/h6,8,28-29,32-33,36H,3-5,7,9-27,30-31,34-35H2,1-2H3,(H,39,40)/f/h39H

InChI_3D 1S/C38H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-21-20-22-26-30-34-37(39)40/h6,8,28-29,32-33,36H,3-5,7,9-27,30-31,34-35H2,1-2H3,(H,39,40)/b8-6-,32-28-,33-29-/t36-/m0/s1

AuxInfo 1/1/N:10,9,16,12,20,3,24,1,27,29,31,33,35,37,36,34,32,30,28,21,17,25,26,11,13,22,23,2,4,18,19,5,6,14,15,38,7,8,39,41,40,42/E:(39,40)/F:10,9,16,12,20,3,24,1,27,29,31,33,35,37,36,34,32,30,28,21,17,25,26,11,13,22,23,2,4,18,19,5,6,14,15,38,7,8,41,39,40,42/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;;;s1s2;s3s9;s4;s7;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s5s6;d7;d8;s7;s8s38;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-2.5,4.3301,0;-.5,2.5981,0;-1.5,4.3301,0;-6.5,11.2583,0;.7321,3.4641,0;.5,-2.5981,0;14.4545,13.6962,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-6,10.3923,0;1.5981,3.9641,0;14.9545,12.8301,0;-3.5,6.0622,0;-5.5,9.5263,0;2.4641,4.4641,0;15.4545,11.9641,0;-4,6.9282,0;-5,8.6603,0;3.3301,4.9641,0;14.5885,11.4641,0;-4.5,7.7942,0;4.1962,5.4641,0;13.7224,10.9641,0;5.0622,5.9641,0;12.8564,10.4641,0;5.9282,6.4641,0;11.9904,9.9641,0;6.7942,6.9641,0;11.1244,9.4641,0;7.6603,7.4641,0;10.2583,8.9641,0;8.5263,7.9641,0;9.3923,8.4641,0;-1,3.4641,0;-7.5,11.2583,0;.7321,2.4641,0;-6,12.1244,0;-.134,3.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-2.75,3.8971,0;0,2.5981,0;-1.25,4.7631,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;14.8875,13.9462,0;14.0215,13.4462,0;14.2045,14.1292,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;1.8481,3.5311,0;1.3481,4.3971,0;14.5215,12.5801,0;15.3875,13.0801,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;2.7141,4.0311,0;2.2141,4.8971,0;15.7045,11.5311,0;15.8875,12.2141,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;3.5801,4.5311,0;3.0801,5.3971,0;14.3385,11.8971,0;14.8385,11.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;4.4462,5.0311,0;3.9462,5.8971,0;13.4724,11.3971,0;13.9724,10.5311,0;5.3122,5.5311,0;4.8122,6.3971,0;12.6064,10.8971,0;13.1064,10.0311,0;6.1782,6.0311,0;5.6782,6.8971,0;11.7404,10.3971,0;12.2404,9.5311,0;7.0442,6.5311,0;6.5442,7.3971,0;10.8744,9.8971,0;11.3744,9.0311,0;7.9103,7.0311,0;7.4103,7.8971,0;10.0083,9.3971,0;10.5083,8.5311,0;8.7763,7.5311,0;8.2763,8.3971,0;9.1423,8.8971,0;9.6423,8.0311,0;-1.433,3.2141,0;-6.25,12.5574,0;

Duplicates ChEBI186572

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186572.sdf

Formula	C₃₈H₆₈O₄
MW	588.95
InChIKey	TWSDQPAKNQMSSC-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	34
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	13.31
logP	12.2239
PSA	63.6
MR	186.415
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.45822
PM7_Total_Energy_ev	-6769.40167
PM7_Electronic_Energy_ev	-83351.17274
PM7_Dipole_Debye	1.88198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	598.58
PM7_COSMO_Volue_cubic_ang	897.6
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	10.088
PM7_Global_Hardness_ev	5.044
PM7_Global_Softness_ev	0.19825535289452814
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.261
PM7_Electrophilicity_ev	2.099365979381443
OPENEYE_Name	(9~{Z},11~{R},12~{Z},15~{Z})-11-icosanoyloxyoctadeca-9,12,15-trienoic acid
SMILES	C(=CCC)CC=CC(C=CCCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](/C=CC/C=CCC)/C=CCCCCCCCC(=O)O
InChI	1/C38H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-21-20-22-26-30-34-37(39)40/h6,8,28-29,32-33,36H,3-5,7,9-27,30-31,34-35H2,1-2H3,(H,39,40)/f/h39H
InChI_3D	1S/C38H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-21-20-22-26-30-34-37(39)40/h6,8,28-29,32-33,36H,3-5,7,9-27,30-31,34-35H2,1-2H3,(H,39,40)/b8-6-,32-28-,33-29-/t36-/m0/s1
AuxInfo	1/1/N:10,9,16,12,20,3,24,1,27,29,31,33,35,37,36,34,32,30,28,21,17,25,26,11,13,22,23,2,4,18,19,5,6,14,15,38,7,8,39,41,40,42/E:(39,40)/F:10,9,16,12,20,3,24,1,27,29,31,33,35,37,36,34,32,30,28,21,17,25,26,11,13,22,23,2,4,18,19,5,6,14,15,38,7,8,41,39,40,42/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;w2;w4;;;;;s1s2;s3s9;s4;s7;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;s5s6;d7;d8;s7;s8s38;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-2.5,4.3301,0;-.5,2.5981,0;-1.5,4.3301,0;-6.5,11.2583,0;.7321,3.4641,0;.5,-2.5981,0;14.4545,13.6962,0;-.5,.866,0;0,-1.7321,0;-3,5.1962,0;-6,10.3923,0;1.5981,3.9641,0;14.9545,12.8301,0;-3.5,6.0622,0;-5.5,9.5263,0;2.4641,4.4641,0;15.4545,11.9641,0;-4,6.9282,0;-5,8.6603,0;3.3301,4.9641,0;14.5885,11.4641,0;-4.5,7.7942,0;4.1962,5.4641,0;13.7224,10.9641,0;5.0622,5.9641,0;12.8564,10.4641,0;5.9282,6.4641,0;11.9904,9.9641,0;6.7942,6.9641,0;11.1244,9.4641,0;7.6603,7.4641,0;10.2583,8.9641,0;8.5263,7.9641,0;9.3923,8.4641,0;-1,3.4641,0;-7.5,11.2583,0;.7321,2.4641,0;-6,12.1244,0;-.134,3.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-2.75,3.8971,0;0,2.5981,0;-1.25,4.7631,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;14.8875,13.9462,0;14.0215,13.4462,0;14.2045,14.1292,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.433,10.1423,0;-5.567,10.6423,0;1.8481,3.5311,0;1.3481,4.3971,0;14.5215,12.5801,0;15.3875,13.0801,0;-3.067,6.3122,0;-3.933,5.8122,0;-5.933,9.2763,0;-5.067,9.7763,0;2.7141,4.0311,0;2.2141,4.8971,0;15.7045,11.5311,0;15.8875,12.2141,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;3.5801,4.5311,0;3.0801,5.3971,0;14.3385,11.8971,0;14.8385,11.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;4.4462,5.0311,0;3.9462,5.8971,0;13.4724,11.3971,0;13.9724,10.5311,0;5.3122,5.5311,0;4.8122,6.3971,0;12.6064,10.8971,0;13.1064,10.0311,0;6.1782,6.0311,0;5.6782,6.8971,0;11.7404,10.3971,0;12.2404,9.5311,0;7.0442,6.5311,0;6.5442,7.3971,0;10.8744,9.8971,0;11.3744,9.0311,0;7.9103,7.0311,0;7.4103,7.8971,0;10.0083,9.3971,0;10.5083,8.5311,0;8.7763,7.5311,0;8.2763,8.3971,0;9.1423,8.8971,0;9.6423,8.0311,0;-1.433,3.2141,0;-6.25,12.5574,0;
Duplicates	ChEBI186572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186572.sdf