CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178992 (95049)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey UFQWVBNHTUGKBU-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 -262.83246

PM7_Total_Energy_ev -8003.04545

PM7_Electronic_Energy_ev -109396.58728

PM7_Dipole_Debye 3.57

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 656.98

PM7_COSMO_Volue_cubic_ang 1070.13

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 10.152

PM7_Global_Hardness_ev 5.076

PM7_Global_Softness_ev 0.19700551615445233

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -1.269

PM7_Electrophilicity_ev 1.7993573680063042

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

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

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)50-42-43(46)41-49-44(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)50-42-43(46)41-49-44(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-/m1/s1

AuxInfo 1/0/N:17,18,30,31,38,39,32,33,24,25,11,13,7,9,20,22,3,5,1,6,19,2,23,4,10,21,14,8,27,12,35,26,41,34,42,40,37,36,29,28,44,43,45,16,15,48,47,46,50,49/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;s34s36;s35;s37s41;;;s43s44;d15;d16;s45;s15s43;s16s44;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;23,3.4641,0;22.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;25,3.4641,0;20.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;25.5,4.3301,0;20,1.7321,0;8,3.4641,0;13,1.7321,0;-.5,-6.0622,0;30.5,4.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;24,3.4641,0;21.5,2.5981,0;-2.5,-2.5981,0;26.5,4.3301,0;3,3.4641,0;19,1.7321,0;7,3.4641,0;14,1.7321,0;-1,-5.1962,0;29.5,4.3301,0;-2,-3.4641,0;27.5,4.3301,0;4,3.4641,0;18,1.7321,0;6,3.4641,0;15,1.7321,0;-1.5,-4.3301,0;28.5,4.3301,0;5,3.4641,0;17,1.7321,0;16,1.7321,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.5,.866,0;10.5,1.5981,0;8.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;22.75,3.8971,0;22.75,2.1651,0;-2.75,-.433,0;1.75,2.1651,0;25.25,3.0311,0;20.25,3.0311,0;-3.5,-1.7321,0;1.75,3.8971,0;25.25,4.7631,0;20.25,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;30.5,3.8301,0;30.5,4.8301,0;31,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;24,2.9641,0;24,3.9641,0;21.5,3.0981,0;21.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;26.5,3.8301,0;26.5,4.8301,0;3,2.9641,0;3,3.9641,0;19,2.2321,0;19,1.2321,0;7,3.9641,0;7,2.9641,0;14,1.2321,0;14,2.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;29.5,4.8301,0;29.5,3.8301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;27.5,3.8301,0;27.5,4.8301,0;4,2.9641,0;4,3.9641,0;18,2.2321,0;18,1.2321,0;6,3.9641,0;6,2.9641,0;15,1.2321,0;15,2.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;28.5,4.8301,0;28.5,3.8301,0;5,2.9641,0;5,3.9641,0;17,2.2321,0;17,1.2321,0;16,1.2321,0;16,2.2321,0;9.5,3.0981,0;9.5,2.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;10.067,1.3481,0;

Duplicates ChEBI178992

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178992.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	UFQWVBNHTUGKBU-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	-262.83246
PM7_Total_Energy_ev	-8003.04545
PM7_Electronic_Energy_ev	-109396.58728
PM7_Dipole_Debye	3.57
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	656.98
PM7_COSMO_Volue_cubic_ang	1070.13
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	10.152
PM7_Global_Hardness_ev	5.076
PM7_Global_Softness_ev	0.19700551615445233
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-1.269
PM7_Electrophilicity_ev	1.7993573680063042
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)O
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)50-42-43(46)41-49-44(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)50-42-43(46)41-49-44(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-/m1/s1
AuxInfo	1/0/N:17,18,30,31,38,39,32,33,24,25,11,13,7,9,20,22,3,5,1,6,19,2,23,4,10,21,14,8,27,12,35,26,41,34,42,40,37,36,29,28,44,43,45,16,15,48,47,46,50,49/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;s34s36;s35;s37s41;;;s43s44;d15;d16;s45;s15s43;s16s44;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;23,3.4641,0;22.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;25,3.4641,0;20.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;25.5,4.3301,0;20,1.7321,0;8,3.4641,0;13,1.7321,0;-.5,-6.0622,0;30.5,4.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;24,3.4641,0;21.5,2.5981,0;-2.5,-2.5981,0;26.5,4.3301,0;3,3.4641,0;19,1.7321,0;7,3.4641,0;14,1.7321,0;-1,-5.1962,0;29.5,4.3301,0;-2,-3.4641,0;27.5,4.3301,0;4,3.4641,0;18,1.7321,0;6,3.4641,0;15,1.7321,0;-1.5,-4.3301,0;28.5,4.3301,0;5,3.4641,0;17,1.7321,0;16,1.7321,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,4.3301,0;12.5,.866,0;10.5,1.5981,0;8.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;22.75,3.8971,0;22.75,2.1651,0;-2.75,-.433,0;1.75,2.1651,0;25.25,3.0311,0;20.25,3.0311,0;-3.5,-1.7321,0;1.75,3.8971,0;25.25,4.7631,0;20.25,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;30.5,3.8301,0;30.5,4.8301,0;31,4.3301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;24,2.9641,0;24,3.9641,0;21.5,3.0981,0;21.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;26.5,3.8301,0;26.5,4.8301,0;3,2.9641,0;3,3.9641,0;19,2.2321,0;19,1.2321,0;7,3.9641,0;7,2.9641,0;14,1.2321,0;14,2.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;29.5,4.8301,0;29.5,3.8301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;27.5,3.8301,0;27.5,4.8301,0;4,2.9641,0;4,3.9641,0;18,2.2321,0;18,1.2321,0;6,3.9641,0;6,2.9641,0;15,1.2321,0;15,2.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;28.5,4.8301,0;28.5,3.8301,0;5,2.9641,0;5,3.9641,0;17,2.2321,0;17,1.2321,0;16,1.2321,0;16,2.2321,0;9.5,3.0981,0;9.5,2.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;10.067,1.3481,0;
Duplicates	ChEBI178992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178992.sdf