CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178994 (95051)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey IUQSOYMQPQLRSB-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 -257.12421

PM7_Total_Energy_ev -8002.88871

PM7_Electronic_Energy_ev -108892.92312

PM7_Dipole_Debye 4.08778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 677.83

PM7_COSMO_Volue_cubic_ang 1110.68

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 1.7563904642962092

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,22,24-25,27-28,30,43,46H,3-10,15-16,21,23,26,29,31-42H2,1-2H3

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/h11-14,17-20,22,24-25,27-28,30,43,46H,3-10,15-16,21,23,26,29,31-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m0/s1

AuxInfo 1/0/N:17,18,30,31,38,39,32,33,24,25,11,13,7,9,20,22,3,5,1,6,19,2,23,4,10,21,14,8,27,12,35,26,41,34,42,40,36,37,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s13;s12;s14;s15;s16;s17;s18;s24;s25;s26;s27;s28;s29;s30s32;s31s33;s34s37;s35;s36s41;;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10.366,-9.9019,0;9.5,-9.4019,0;-2.5,-.866,0;1.5,2.5981,0;10.366,-11.9019,0;9.5,-7.4019,0;-3,-1.7321,0;2,3.4641,0;11.2321,-12.4019,0;8.634,-6.9019,0;8.634,.0981,0;8,3.4641,0;-.5,-6.0622,0;11.2321,-17.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.366,-10.9019,0;9.5,-8.4019,0;-2.5,-2.5981,0;11.2321,-13.4019,0;3,3.4641,0;8.634,-5.9019,0;8.634,-.9019,0;7,3.4641,0;-1,-5.1962,0;11.2321,-16.4019,0;-2,-3.4641,0;11.2321,-14.4019,0;4,3.4641,0;8.634,-4.9019,0;8.634,-1.9019,0;6,3.4641,0;-1.5,-4.3301,0;11.2321,-15.4019,0;5,3.4641,0;8.634,-3.9019,0;8.634,-2.9019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;7.7679,.5981,0;8.5,4.3301,0;9.5,4.5981,0;9.5,.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;10.799,-9.6519,0;9.067,-9.6519,0;-2.75,-.433,0;1.75,2.1651,0;9.933,-12.1519,0;9.933,-7.1519,0;-3.5,-1.7321,0;1.75,3.8971,0;11.6651,-12.1519,0;8.201,-7.1519,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.7321,-17.4019,0;11.7321,-17.4019,0;11.2321,-17.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;9.866,-10.9019,0;10.866,-10.9019,0;10,-8.4019,0;9,-8.4019,0;-2.067,-2.3481,0;-2.933,-2.8481,0;10.7321,-13.4019,0;11.7321,-13.4019,0;3,2.9641,0;3,3.9641,0;9.134,-5.9019,0;8.134,-5.9019,0;8.134,-.9019,0;9.134,-.9019,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;11.7321,-16.4019,0;10.7321,-16.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;10.7321,-14.4019,0;11.7321,-14.4019,0;4,2.9641,0;4,3.9641,0;9.134,-4.9019,0;8.134,-4.9019,0;8.134,-1.9019,0;9.134,-1.9019,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11.7321,-15.4019,0;10.7321,-15.4019,0;5,2.9641,0;5,3.9641,0;9.134,-3.9019,0;8.134,-3.9019,0;8.134,-2.9019,0;9.134,-2.9019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9.933,4.8481,0;

Duplicates ChEBI178994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178994.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	IUQSOYMQPQLRSB-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	-257.12421
PM7_Total_Energy_ev	-8002.88871
PM7_Electronic_Energy_ev	-108892.92312
PM7_Dipole_Debye	4.08778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	677.83
PM7_COSMO_Volue_cubic_ang	1110.68
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	1.7563904642962092
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,22,24-25,27-28,30,43,46H,3-10,15-16,21,23,26,29,31-42H2,1-2H3
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/h11-14,17-20,22,24-25,27-28,30,43,46H,3-10,15-16,21,23,26,29,31-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m0/s1
AuxInfo	1/0/N:17,18,30,31,38,39,32,33,24,25,11,13,7,9,20,22,3,5,1,6,19,2,23,4,10,21,14,8,27,12,35,26,41,34,42,40,36,37,28,29,43,44,45,15,16,48,46,47,49,50/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s13;s12;s14;s15;s16;s17;s18;s24;s25;s26;s27;s28;s29;s30s32;s31s33;s34s37;s35;s36s41;;;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10.366,-9.9019,0;9.5,-9.4019,0;-2.5,-.866,0;1.5,2.5981,0;10.366,-11.9019,0;9.5,-7.4019,0;-3,-1.7321,0;2,3.4641,0;11.2321,-12.4019,0;8.634,-6.9019,0;8.634,.0981,0;8,3.4641,0;-.5,-6.0622,0;11.2321,-17.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.366,-10.9019,0;9.5,-8.4019,0;-2.5,-2.5981,0;11.2321,-13.4019,0;3,3.4641,0;8.634,-5.9019,0;8.634,-.9019,0;7,3.4641,0;-1,-5.1962,0;11.2321,-16.4019,0;-2,-3.4641,0;11.2321,-14.4019,0;4,3.4641,0;8.634,-4.9019,0;8.634,-1.9019,0;6,3.4641,0;-1.5,-4.3301,0;11.2321,-15.4019,0;5,3.4641,0;8.634,-3.9019,0;8.634,-2.9019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;7.7679,.5981,0;8.5,4.3301,0;9.5,4.5981,0;9.5,.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;10.799,-9.6519,0;9.067,-9.6519,0;-2.75,-.433,0;1.75,2.1651,0;9.933,-12.1519,0;9.933,-7.1519,0;-3.5,-1.7321,0;1.75,3.8971,0;11.6651,-12.1519,0;8.201,-7.1519,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.7321,-17.4019,0;11.7321,-17.4019,0;11.2321,-17.9019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;9.866,-10.9019,0;10.866,-10.9019,0;10,-8.4019,0;9,-8.4019,0;-2.067,-2.3481,0;-2.933,-2.8481,0;10.7321,-13.4019,0;11.7321,-13.4019,0;3,2.9641,0;3,3.9641,0;9.134,-5.9019,0;8.134,-5.9019,0;8.134,-.9019,0;9.134,-.9019,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;11.7321,-16.4019,0;10.7321,-16.4019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;10.7321,-14.4019,0;11.7321,-14.4019,0;4,2.9641,0;4,3.9641,0;9.134,-4.9019,0;8.134,-4.9019,0;8.134,-1.9019,0;9.134,-1.9019,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11.7321,-15.4019,0;10.7321,-15.4019,0;5,2.9641,0;5,3.9641,0;9.134,-3.9019,0;8.134,-3.9019,0;8.134,-2.9019,0;9.134,-2.9019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9.933,4.8481,0;
Duplicates	ChEBI178994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178994.sdf