CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191308 (105146)

Formula C₄₄H₈₂O₅

MW 691.13

InChIKey BMYCNFXFEYALSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 15.72

logP 13.4592

PSA 72.83

MR 216.406

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.25949

PM7_Total_Energy_ev -7991.93959

PM7_Electronic_Energy_ev -101448.84715

PM7_Dipole_Debye 2.28056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.937

PM7_COSMO_Area_square_ang 734.76

PM7_COSMO_Volue_cubic_ang 1064.81

PM7_Electron_Affinity_ev -0.937

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.505

PM7_Global_Hardness_ev 5.2525

PM7_Global_Softness_ev 0.19038553069966682

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.313125

PM7_Electrophilicity_ev 1.772826297001428

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-nonadecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO

InChI 1/C44H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,45H,3-10,12,14-16,18,20-41H2,1-2H3

InChI_3D 1S/C44H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,45H,3-10,12,14-16,18,20-41H2,1-2H3/b13-11-,19-17-/t42-/m0/s1

AuxInfo 1/0/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,40,4,41,11,17,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,42,43,44,5,6,47,45,46,48,49/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39s40;;;s42s43;d5;d6;s42;s5s43;s6s44;s1;s2;s3;s4;s7;s7;s7;s8;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;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7.134,16.0885,0;-8,12.1244,0;2,-5.1962,0;-16.134,31.6769,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.634,16.9545,0;-7.5,11.2583,0;1.5,-4.3301,0;-15.634,30.8109,0;.5,-2.5981,0;-3,3.4641,0;-8.134,17.8205,0;-7,10.3923,0;1,-3.4641,0;-15.134,29.9449,0;-3.5,4.3301,0;-8.634,18.6865,0;-6.5,9.5263,0;-14.634,29.0788,0;-4,5.1962,0;-9.134,19.5526,0;-6,8.6603,0;-14.134,28.2128,0;-4.5,6.0622,0;-9.634,20.4186,0;-5.5,7.7942,0;-13.634,27.3468,0;-5,6.9282,0;-10.134,21.2846,0;-13.134,26.4808,0;-10.634,22.1506,0;-12.634,25.6147,0;-11.134,23.0167,0;-12.134,24.7487,0;-11.634,23.8827,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-6.134,16.0885,0;-9,12.1244,0;-9.7321,12.8564,0;-7.634,15.2224,0;-7.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.701,31.9269,0;-16.567,31.4269,0;-16.384,32.1099,0;-.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;-7.201,17.2045,0;-8.067,16.7045,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-16.067,30.5609,0;-15.201,31.0609,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.701,18.0705,0;-8.567,17.5705,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-15.567,29.6949,0;-14.701,30.1949,0;-3.067,4.5801,0;-3.933,4.0801,0;-8.201,18.9365,0;-9.067,18.4365,0;-6.933,9.2763,0;-6.067,9.7763,0;-15.067,28.8288,0;-14.201,29.3288,0;-3.567,5.4462,0;-4.433,4.9462,0;-8.701,19.8026,0;-9.567,19.3026,0;-6.433,8.4103,0;-5.567,8.9103,0;-14.567,27.9628,0;-13.701,28.4628,0;-4.067,6.3122,0;-4.933,5.8122,0;-9.201,20.6686,0;-10.067,20.1686,0;-5.933,7.5442,0;-5.067,8.0442,0;-14.067,27.0968,0;-13.201,27.5968,0;-4.567,7.1782,0;-5.433,6.6782,0;-9.701,21.5346,0;-10.567,21.0346,0;-13.567,26.2308,0;-12.701,26.7308,0;-10.201,22.4006,0;-11.067,21.9006,0;-13.067,25.3647,0;-12.201,25.8647,0;-10.701,23.2667,0;-11.567,22.7667,0;-12.567,24.4987,0;-11.701,24.9987,0;-11.201,24.1327,0;-12.067,23.6327,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.701,14.6064,0;-6.884,13.9234,0;-8.25,14.2894,0;-10.1651,13.1064,0;

Duplicates ChEBI191308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191308.sdf

Formula	C₄₄H₈₂O₅
MW	691.13
InChIKey	BMYCNFXFEYALSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	15.72
logP	13.4592
PSA	72.83
MR	216.406
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.25949
PM7_Total_Energy_ev	-7991.93959
PM7_Electronic_Energy_ev	-101448.84715
PM7_Dipole_Debye	2.28056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.937
PM7_COSMO_Area_square_ang	734.76
PM7_COSMO_Volue_cubic_ang	1064.81
PM7_Electron_Affinity_ev	-0.937
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.505
PM7_Global_Hardness_ev	5.2525
PM7_Global_Softness_ev	0.19038553069966682
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.313125
PM7_Electrophilicity_ev	1.772826297001428
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-nonadecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO
InChI	1/C44H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,45H,3-10,12,14-16,18,20-41H2,1-2H3
InChI_3D	1S/C44H82O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,45H,3-10,12,14-16,18,20-41H2,1-2H3/b13-11-,19-17-/t42-/m0/s1
AuxInfo	1/0/N:7,8,14,15,20,21,16,25,10,29,3,33,1,36,9,38,2,40,4,41,11,17,22,39,26,37,30,35,34,31,32,27,28,23,24,18,19,12,13,42,43,44,5,6,47,45,46,48,49/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39s40;;;s42s43;d5;d6;s42;s5s43;s6s44;s1;s2;s3;s4;s7;s7;s7;s8;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;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7.134,16.0885,0;-8,12.1244,0;2,-5.1962,0;-16.134,31.6769,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.634,16.9545,0;-7.5,11.2583,0;1.5,-4.3301,0;-15.634,30.8109,0;.5,-2.5981,0;-3,3.4641,0;-8.134,17.8205,0;-7,10.3923,0;1,-3.4641,0;-15.134,29.9449,0;-3.5,4.3301,0;-8.634,18.6865,0;-6.5,9.5263,0;-14.634,29.0788,0;-4,5.1962,0;-9.134,19.5526,0;-6,8.6603,0;-14.134,28.2128,0;-4.5,6.0622,0;-9.634,20.4186,0;-5.5,7.7942,0;-13.634,27.3468,0;-5,6.9282,0;-10.134,21.2846,0;-13.134,26.4808,0;-10.634,22.1506,0;-12.634,25.6147,0;-11.134,23.0167,0;-12.134,24.7487,0;-11.634,23.8827,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-6.134,16.0885,0;-9,12.1244,0;-9.7321,12.8564,0;-7.634,15.2224,0;-7.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-15.701,31.9269,0;-16.567,31.4269,0;-16.384,32.1099,0;-.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;-7.201,17.2045,0;-8.067,16.7045,0;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-16.067,30.5609,0;-15.201,31.0609,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.701,18.0705,0;-8.567,17.5705,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-15.567,29.6949,0;-14.701,30.1949,0;-3.067,4.5801,0;-3.933,4.0801,0;-8.201,18.9365,0;-9.067,18.4365,0;-6.933,9.2763,0;-6.067,9.7763,0;-15.067,28.8288,0;-14.201,29.3288,0;-3.567,5.4462,0;-4.433,4.9462,0;-8.701,19.8026,0;-9.567,19.3026,0;-6.433,8.4103,0;-5.567,8.9103,0;-14.567,27.9628,0;-13.701,28.4628,0;-4.067,6.3122,0;-4.933,5.8122,0;-9.201,20.6686,0;-10.067,20.1686,0;-5.933,7.5442,0;-5.067,8.0442,0;-14.067,27.0968,0;-13.201,27.5968,0;-4.567,7.1782,0;-5.433,6.6782,0;-9.701,21.5346,0;-10.567,21.0346,0;-13.567,26.2308,0;-12.701,26.7308,0;-10.201,22.4006,0;-11.067,21.9006,0;-13.067,25.3647,0;-12.201,25.8647,0;-10.701,23.2667,0;-11.567,22.7667,0;-12.567,24.4987,0;-11.701,24.9987,0;-11.201,24.1327,0;-12.067,23.6327,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.701,14.6064,0;-6.884,13.9234,0;-8.25,14.2894,0;-10.1651,13.1064,0;
Duplicates	ChEBI191308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191308.sdf