CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178732 (94830)

Formula C₄₄H₇₂O₅

MW 681.05

InChIKey BQJXXTAVHPPKSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 37

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 12.05

logP 12.3392

PSA 72.83

MR 214.036

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.74875

PM7_Total_Energy_ev -7853.02879

PM7_Electronic_Energy_ev -105434.29396

PM7_Dipole_Debye 2.75974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 644.78

PM7_COSMO_Volue_cubic_ang 1034.45

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 10.331

PM7_Global_Hardness_ev 5.1655

PM7_Global_Softness_ev 0.19359210144226116

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.291375

PM7_Electrophilicity_ev 1.819432799341787

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate

SMILES C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)O)CC=CCC=CCC

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

InChI 1/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,42,45H,3-4,6,8-10,12,15,18,21,25-26,28,30-41H2,1-2H3

InChI_3D 1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,42,45H,3-4,6,8-10,12,15,18,21,25-26,28,30-41H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-/t42-/m1/s1

AuxInfo 1/0/N:17,18,24,30,11,36,7,38,21,32,5,26,3,13,19,9,1,23,2,10,20,4,6,14,22,27,8,33,12,39,25,41,31,40,37,35,34,29,28,43,42,44,16,15,47,46,45,49,48/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28;s29;s30;s31s34;s32s36;s33;s35;s39s40;;;s42s43;d15;d16;s44;s15s42;s16s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-24,-3.4641,0;-22,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-24.5,-4.3301,0;-21.5,-2.5981,0;-8.5,-4.3301,0;-13.5,-2.5981,0;-2,6.9282,0;-30.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-23,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-25.5,-4.3301,0;-20.5,-2.5981,0;-7.5,-4.3301,0;-14.5,-2.5981,0;-29.5,-4.3301,0;-4.5,-4.3301,0;-26.5,-4.3301,0;-19.5,-2.5981,0;-6.5,-4.3301,0;-15.5,-2.5981,0;-28.5,-4.3301,0;-5.5,-4.3301,0;-27.5,-4.3301,0;-18.5,-2.5981,0;-16.5,-2.5981,0;-17.5,-2.5981,0;-10,-3.4641,0;-12,-3.4641,0;-11,-3.4641,0;-9,-5.1962,0;-13,-1.7321,0;-11,-2.4641,0;-9,-3.4641,0;-13,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-24.25,-3.0311,0;-21.75,-3.8971,0;-.5,5.1962,0;-2.25,-4.7631,0;-24.25,-4.7631,0;-21.75,-2.1651,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-30.5,-3.8301,0;-30.5,-4.8301,0;-31,-4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-23,-3.9641,0;-23,-2.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-25.5,-3.8301,0;-25.5,-4.8301,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-29.5,-4.8301,0;-29.5,-3.8301,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-26.5,-3.8301,0;-26.5,-4.8301,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-6.5,-4.8301,0;-6.5,-3.8301,0;-15.5,-2.0981,0;-15.5,-3.0981,0;-28.5,-4.8301,0;-28.5,-3.8301,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-27.5,-3.8301,0;-27.5,-4.8301,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-16.5,-2.0981,0;-16.5,-3.0981,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-10,-3.9641,0;-10,-2.9641,0;-12,-2.9641,0;-12,-3.9641,0;-11,-3.9641,0;-10.567,-2.2141,0;

Duplicates ChEBI178732

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178732.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178732.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178732.sdf

Formula	C₄₄H₇₂O₅
MW	681.05
InChIKey	BQJXXTAVHPPKSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	37
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	12.05
logP	12.3392
PSA	72.83
MR	214.036
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.74875
PM7_Total_Energy_ev	-7853.02879
PM7_Electronic_Energy_ev	-105434.29396
PM7_Dipole_Debye	2.75974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	644.78
PM7_COSMO_Volue_cubic_ang	1034.45
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	10.331
PM7_Global_Hardness_ev	5.1655
PM7_Global_Softness_ev	0.19359210144226116
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.291375
PM7_Electrophilicity_ev	1.819432799341787
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)O)CC=CCC=CCC
Canonical_SMILES	CCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,42,45H,3-4,6,8-10,12,15,18,21,25-26,28,30-41H2,1-2H3
InChI_3D	1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-41-42(45)40-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,42,45H,3-4,6,8-10,12,15,18,21,25-26,28,30-41H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-/t42-/m1/s1
AuxInfo	1/0/N:17,18,24,30,11,36,7,38,21,32,5,26,3,13,19,9,1,23,2,10,20,4,6,14,22,27,8,33,12,39,25,41,31,40,37,35,34,29,28,43,42,44,16,15,47,46,45,49,48/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28;s29;s30;s31s34;s32s36;s33;s35;s39s40;;;s42s43;d15;d16;s44;s15s42;s16s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-24,-3.4641,0;-22,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-24.5,-4.3301,0;-21.5,-2.5981,0;-8.5,-4.3301,0;-13.5,-2.5981,0;-2,6.9282,0;-30.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-23,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-25.5,-4.3301,0;-20.5,-2.5981,0;-7.5,-4.3301,0;-14.5,-2.5981,0;-29.5,-4.3301,0;-4.5,-4.3301,0;-26.5,-4.3301,0;-19.5,-2.5981,0;-6.5,-4.3301,0;-15.5,-2.5981,0;-28.5,-4.3301,0;-5.5,-4.3301,0;-27.5,-4.3301,0;-18.5,-2.5981,0;-16.5,-2.5981,0;-17.5,-2.5981,0;-10,-3.4641,0;-12,-3.4641,0;-11,-3.4641,0;-9,-5.1962,0;-13,-1.7321,0;-11,-2.4641,0;-9,-3.4641,0;-13,-3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-24.25,-3.0311,0;-21.75,-3.8971,0;-.5,5.1962,0;-2.25,-4.7631,0;-24.25,-4.7631,0;-21.75,-2.1651,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-30.5,-3.8301,0;-30.5,-4.8301,0;-31,-4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-23,-3.9641,0;-23,-2.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-25.5,-3.8301,0;-25.5,-4.8301,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-14.5,-2.0981,0;-14.5,-3.0981,0;-29.5,-4.8301,0;-29.5,-3.8301,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-26.5,-3.8301,0;-26.5,-4.8301,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-6.5,-4.8301,0;-6.5,-3.8301,0;-15.5,-2.0981,0;-15.5,-3.0981,0;-28.5,-4.8301,0;-28.5,-3.8301,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-27.5,-3.8301,0;-27.5,-4.8301,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-16.5,-2.0981,0;-16.5,-3.0981,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-10,-3.9641,0;-10,-2.9641,0;-12,-2.9641,0;-12,-3.9641,0;-11,-3.9641,0;-10.567,-2.2141,0;
Duplicates	ChEBI178732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178732.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178732.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178732.sdf