CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178996 (95053)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey MJUGWSKZTGKJGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 38

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 12.54

logP 12.7293

PSA 72.83

MR 218.843

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.08866

PM7_Total_Energy_ev -8002.90681

PM7_Electronic_Energy_ev -109308.29106

PM7_Dipole_Debye 4.30873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev 0.836

PM7_COSMO_Area_square_ang 656.58

PM7_COSMO_Volue_cubic_ang 1106.65

PM7_Electron_Affinity_ev -0.836

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.7608723420037582

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=C/C/C=CC/C=CCC)CO

InChI 1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3

InChI_3D 1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1

AuxInfo 1/0/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,4,38,6,40,22,42,8,41,12,39,25,37,31,34,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30s32;s33;s34;s36;s37;s38;s39;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;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;s44;s45;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-12,-17.7321,0;-12,-15.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-18.2321,0;-12.866,-15.2321,0;-9.5,-2.5981,0;-12.866,-3.2321,0;-2,6.9282,0;-11.134,-23.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,-16.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-19.2321,0;-12.866,-14.2321,0;-8.5,-2.5981,0;-12.866,-4.2321,0;-11.134,-22.2321,0;-7.5,-2.5981,0;-11.134,-20.2321,0;-12.866,-13.2321,0;-12.866,-5.2321,0;-11.134,-21.2321,0;-12.866,-12.2321,0;-12.866,-6.2321,0;-12.866,-11.2321,0;-12.866,-7.2321,0;-12.866,-10.2321,0;-12.866,-8.2321,0;-12.866,-9.2321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-13.732,-2.7321,0;-14,-1.7321,0;-10,-1.7321,0;-12,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-12.433,-17.9821,0;-11.567,-15.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-17.9821,0;-13.299,-15.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.634,-23.2321,0;-10.634,-23.2321,0;-11.134,-23.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-11.5,-16.7321,0;-12.5,-16.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-19.2321,0;-10.634,-19.2321,0;-12.366,-14.2321,0;-13.366,-14.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.366,-4.2321,0;-12.366,-4.2321,0;-10.634,-22.2321,0;-11.634,-22.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-20.2321,0;-10.634,-20.2321,0;-12.366,-13.2321,0;-13.366,-13.2321,0;-13.366,-5.2321,0;-12.366,-5.2321,0;-10.634,-21.2321,0;-11.634,-21.2321,0;-12.366,-12.2321,0;-13.366,-12.2321,0;-13.366,-6.2321,0;-12.366,-6.2321,0;-12.366,-11.2321,0;-13.366,-11.2321,0;-13.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-10.2321,0;-13.366,-10.2321,0;-13.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-9.2321,0;-13.366,-9.2321,0;-13,-1.2321,0;-13,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-12,-1.2321,0;-14.25,-1.299,0;

Duplicates ChEBI178996

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178996.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	MJUGWSKZTGKJGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	38
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	12.54
logP	12.7293
PSA	72.83
MR	218.843
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.08866
PM7_Total_Energy_ev	-8002.90681
PM7_Electronic_Energy_ev	-109308.29106
PM7_Dipole_Debye	4.30873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	0.836
PM7_COSMO_Area_square_ang	656.58
PM7_COSMO_Volue_cubic_ang	1106.65
PM7_Electron_Affinity_ev	-0.836
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.7608723420037582
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=C/C/C=CC/C=CCC)CO
InChI	1/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3
InChI_3D	1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,25,27,31,33,43,46H,3-5,7,9-10,15-16,21-24,26,28-30,32,34-42H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t43-/m0/s1
AuxInfo	1/0/N:18,17,30,24,35,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,27,33,20,36,4,38,6,40,22,42,8,41,12,39,25,37,31,34,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s28;s26;s27;s29;s30s32;s33;s34;s36;s37;s38;s39;s40s41;;;s43s44;d15;d16;s43;s15s44;s16s45;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;s44;s45;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-12,-17.7321,0;-12,-15.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.134,-18.2321,0;-12.866,-15.2321,0;-9.5,-2.5981,0;-12.866,-3.2321,0;-2,6.9282,0;-11.134,-23.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-12,-16.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.134,-19.2321,0;-12.866,-14.2321,0;-8.5,-2.5981,0;-12.866,-4.2321,0;-11.134,-22.2321,0;-7.5,-2.5981,0;-11.134,-20.2321,0;-12.866,-13.2321,0;-12.866,-5.2321,0;-11.134,-21.2321,0;-12.866,-12.2321,0;-12.866,-6.2321,0;-12.866,-11.2321,0;-12.866,-7.2321,0;-12.866,-10.2321,0;-12.866,-8.2321,0;-12.866,-9.2321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-13.732,-2.7321,0;-14,-1.7321,0;-10,-1.7321,0;-12,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-12.433,-17.9821,0;-11.567,-15.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.701,-17.9821,0;-13.299,-15.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.634,-23.2321,0;-10.634,-23.2321,0;-11.134,-23.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-11.5,-16.7321,0;-12.5,-16.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-19.2321,0;-10.634,-19.2321,0;-12.366,-14.2321,0;-13.366,-14.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.366,-4.2321,0;-12.366,-4.2321,0;-10.634,-22.2321,0;-11.634,-22.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-20.2321,0;-10.634,-20.2321,0;-12.366,-13.2321,0;-13.366,-13.2321,0;-13.366,-5.2321,0;-12.366,-5.2321,0;-10.634,-21.2321,0;-11.634,-21.2321,0;-12.366,-12.2321,0;-13.366,-12.2321,0;-13.366,-6.2321,0;-12.366,-6.2321,0;-12.366,-11.2321,0;-13.366,-11.2321,0;-13.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-10.2321,0;-13.366,-10.2321,0;-13.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-9.2321,0;-13.366,-9.2321,0;-13,-1.2321,0;-13,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-12,-1.2321,0;-14.25,-1.299,0;
Duplicates	ChEBI178996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178996.sdf