CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178987 (95044)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey KJMQVHBAQZZQIE-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 -257.6819

PM7_Total_Energy_ev -8003.07097

PM7_Electronic_Energy_ev -100645.00882

PM7_Dipole_Debye 3.22226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.746

PM7_COSMO_Area_square_ang 728.05

PM7_COSMO_Volue_cubic_ang 1051.12

PM7_Electron_Affinity_ev -0.746

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 10.347

PM7_Global_Hardness_ev 5.1735

PM7_Global_Softness_ev 0.19329274185754325

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.293375

PM7_Electrophilicity_ev 1.8945352517637963

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/h5,7,11,13,17-20,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3

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/h5,7,11,13,17-20,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1

AuxInfo 1/0/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,32,21,36,6,40,8,42,23,41,10,37,12,33,25,29,28,44,43,45,16,15,48,47,46,50,49/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40s41;;;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;1,5.1962,0;-5.5,-2.5981,0;1.5,6.0622,0;20,5.1962,0;19.5,4.3301,0;4.5,6.0622,0;9.5,4.3301,0;-4.5,-4.3301,0;28,5.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;-5,-3.4641,0;2.5,6.0622,0;21,5.1962,0;18.5,4.3301,0;3.5,6.0622,0;10.5,4.3301,0;27,5.1962,0;22,5.1962,0;17.5,4.3301,0;11.5,4.3301,0;26,5.1962,0;23,5.1962,0;16.5,4.3301,0;12.5,4.3301,0;25,5.1962,0;24,5.1962,0;15.5,4.3301,0;13.5,4.3301,0;14.5,4.3301,0;6,5.1962,0;8,5.1962,0;7,5.1962,0;5,6.9282,0;9,3.4641,0;7,4.1962,0;5,5.1962,0;9,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;-5.25,-1.299,0;1.25,4.7631,0;-6,-2.5981,0;1.25,6.4952,0;19.75,5.6292,0;19.75,3.8971,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;28,4.6962,0;28,5.6962,0;28.5,5.1962,0;-.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;0,4.6962,0;0,5.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;21,4.6962,0;21,5.6962,0;18.5,4.8301,0;18.5,3.8301,0;3.5,6.5622,0;3.5,5.5622,0;10.5,3.8301,0;10.5,4.8301,0;27,5.6962,0;27,4.6962,0;22,4.6962,0;22,5.6962,0;17.5,4.8301,0;17.5,3.8301,0;11.5,3.8301,0;11.5,4.8301,0;26,5.6962,0;26,4.6962,0;23,4.6962,0;23,5.6962,0;16.5,4.8301,0;16.5,3.8301,0;12.5,3.8301,0;12.5,4.8301,0;25,5.6962,0;25,4.6962,0;24,4.6962,0;24,5.6962,0;15.5,4.8301,0;15.5,3.8301,0;13.5,3.8301,0;13.5,4.8301,0;14.5,4.8301,0;14.5,3.8301,0;6,5.6962,0;6,4.6962,0;8,4.6962,0;8,5.6962,0;7,5.6962,0;6.567,3.9462,0;

Duplicates ChEBI178987

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178987.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	KJMQVHBAQZZQIE-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	-257.6819
PM7_Total_Energy_ev	-8003.07097
PM7_Electronic_Energy_ev	-100645.00882
PM7_Dipole_Debye	3.22226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.746
PM7_COSMO_Area_square_ang	728.05
PM7_COSMO_Volue_cubic_ang	1051.12
PM7_Electron_Affinity_ev	-0.746
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	10.347
PM7_Global_Hardness_ev	5.1735
PM7_Global_Softness_ev	0.19329274185754325
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.293375
PM7_Electrophilicity_ev	1.8945352517637963
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/h5,7,11,13,17-20,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3
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/h5,7,11,13,17-20,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1
AuxInfo	1/0/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,32,21,36,6,40,8,42,23,41,10,37,12,33,25,29,28,44,43,45,16,15,48,47,46,50,49/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40s41;;;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;1,5.1962,0;-5.5,-2.5981,0;1.5,6.0622,0;20,5.1962,0;19.5,4.3301,0;4.5,6.0622,0;9.5,4.3301,0;-4.5,-4.3301,0;28,5.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;0,5.1962,0;-5,-3.4641,0;2.5,6.0622,0;21,5.1962,0;18.5,4.3301,0;3.5,6.0622,0;10.5,4.3301,0;27,5.1962,0;22,5.1962,0;17.5,4.3301,0;11.5,4.3301,0;26,5.1962,0;23,5.1962,0;16.5,4.3301,0;12.5,4.3301,0;25,5.1962,0;24,5.1962,0;15.5,4.3301,0;13.5,4.3301,0;14.5,4.3301,0;6,5.1962,0;8,5.1962,0;7,5.1962,0;5,6.9282,0;9,3.4641,0;7,4.1962,0;5,5.1962,0;9,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-1.25,5.6292,0;-5.25,-1.299,0;1.25,4.7631,0;-6,-2.5981,0;1.25,6.4952,0;19.75,5.6292,0;19.75,3.8971,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;28,4.6962,0;28,5.6962,0;28.5,5.1962,0;-.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;0,4.6962,0;0,5.6962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;2.5,5.5622,0;2.5,6.5622,0;21,4.6962,0;21,5.6962,0;18.5,4.8301,0;18.5,3.8301,0;3.5,6.5622,0;3.5,5.5622,0;10.5,3.8301,0;10.5,4.8301,0;27,5.6962,0;27,4.6962,0;22,4.6962,0;22,5.6962,0;17.5,4.8301,0;17.5,3.8301,0;11.5,3.8301,0;11.5,4.8301,0;26,5.6962,0;26,4.6962,0;23,4.6962,0;23,5.6962,0;16.5,4.8301,0;16.5,3.8301,0;12.5,3.8301,0;12.5,4.8301,0;25,5.6962,0;25,4.6962,0;24,4.6962,0;24,5.6962,0;15.5,4.8301,0;15.5,3.8301,0;13.5,3.8301,0;13.5,4.8301,0;14.5,4.8301,0;14.5,3.8301,0;6,5.6962,0;6,4.6962,0;8,4.6962,0;8,5.6962,0;7,5.6962,0;6.567,3.9462,0;
Duplicates	ChEBI178987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178987.sdf