CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178734 (94832)

Formula C₄₅H₇₄O₅

MW 695.08

InChIKey GDGAEVSMBGRHRC-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 -258.63258

PM7_Total_Energy_ev -8003.07401

PM7_Electronic_Energy_ev -102521.46847

PM7_Dipole_Debye 4.02103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev 0.653

PM7_COSMO_Area_square_ang 695.34

PM7_COSMO_Volue_cubic_ang 1015.51

PM7_Electron_Affinity_ev -0.653

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 10.186

PM7_Global_Hardness_ev 5.093

PM7_Global_Softness_ev 0.196347928529354

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.27325

PM7_Electrophilicity_ev 1.9353622619281368

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3

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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1

AuxInfo 1/0/N:17,18,30,31,36,37,32,33,25,26,12,13,8,9,22,23,6,10,4,14,20,2,27,1,34,19,38,3,40,5,42,21,41,7,39,11,35,24,29,28,44,43,45,16,15,48,47,46,50,49/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s24;s16;s17;s18;s25;s26;s27;s29;s30s32;s31s33;s34;s35;s38;s39;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;22.5,2.5981,0;20.5,2.5981,0;2,3.4641,0;2,-5.1962,0;23,3.4641,0;20,1.7321,0;5,3.4641,0;10,1.7321,0;4.5,-9.5263,0;28,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;21.5,2.5981,0;3,3.4641,0;2.5,-6.0622,0;24,3.4641,0;19,1.7321,0;4,3.4641,0;11,1.7321,0;4,-8.6603,0;27,3.4641,0;3,-6.9282,0;25,3.4641,0;18,1.7321,0;12,1.7321,0;3.5,-7.7942,0;26,3.4641,0;17,1.7321,0;13,1.7321,0;16,1.7321,0;14,1.7321,0;15,1.7321,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.5,.866,0;7.5,1.5981,0;5.5,2.5981,0;9.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;22.75,2.1651,0;20.25,3.0311,0;1.75,3.8971,0;2.25,-4.7631,0;22.75,3.8971,0;20.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;28,2.9641,0;28,3.9641,0;28.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;21.5,3.0981,0;21.5,2.0981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;24,2.9641,0;24,3.9641,0;19,2.2321,0;19,1.2321,0;4,3.9641,0;4,2.9641,0;11,1.2321,0;11,2.2321,0;4.433,-8.4103,0;3.567,-8.9103,0;27,3.9641,0;27,2.9641,0;2.567,-7.1782,0;3.433,-6.6782,0;25,2.9641,0;25,3.9641,0;18,2.2321,0;18,1.2321,0;12,1.2321,0;12,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;26,3.9641,0;26,2.9641,0;17,2.2321,0;17,1.2321,0;13,1.2321,0;13,2.2321,0;16,2.2321,0;16,1.2321,0;14,1.2321,0;14,2.2321,0;15,2.2321,0;15,1.2321,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;7.067,1.3481,0;

Duplicates ChEBI178734

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178734.sdf

Formula	C₄₅H₇₄O₅
MW	695.08
InChIKey	GDGAEVSMBGRHRC-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	-258.63258
PM7_Total_Energy_ev	-8003.07401
PM7_Electronic_Energy_ev	-102521.46847
PM7_Dipole_Debye	4.02103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	0.653
PM7_COSMO_Area_square_ang	695.34
PM7_COSMO_Volue_cubic_ang	1015.51
PM7_Electron_Affinity_ev	-0.653
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	10.186
PM7_Global_Hardness_ev	5.093
PM7_Global_Softness_ev	0.196347928529354
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.27325
PM7_Electrophilicity_ev	1.9353622619281368
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=CC/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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3
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/h11-14,17-20,22,24,28,30,34,36,43,46H,3-10,15-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1
AuxInfo	1/0/N:17,18,30,31,36,37,32,33,25,26,12,13,8,9,22,23,6,10,4,14,20,2,27,1,34,19,38,3,40,5,42,21,41,7,39,11,35,24,29,28,44,43,45,16,15,48,47,46,50,49/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15s24;s16;s17;s18;s25;s26;s27;s29;s30s32;s31s33;s34;s35;s38;s39;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;22.5,2.5981,0;20.5,2.5981,0;2,3.4641,0;2,-5.1962,0;23,3.4641,0;20,1.7321,0;5,3.4641,0;10,1.7321,0;4.5,-9.5263,0;28,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;21.5,2.5981,0;3,3.4641,0;2.5,-6.0622,0;24,3.4641,0;19,1.7321,0;4,3.4641,0;11,1.7321,0;4,-8.6603,0;27,3.4641,0;3,-6.9282,0;25,3.4641,0;18,1.7321,0;12,1.7321,0;3.5,-7.7942,0;26,3.4641,0;17,1.7321,0;13,1.7321,0;16,1.7321,0;14,1.7321,0;15,1.7321,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.5,.866,0;7.5,1.5981,0;5.5,2.5981,0;9.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;22.75,2.1651,0;20.25,3.0311,0;1.75,3.8971,0;2.25,-4.7631,0;22.75,3.8971,0;20.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;28,2.9641,0;28,3.9641,0;28.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;21.5,3.0981,0;21.5,2.0981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;24,2.9641,0;24,3.9641,0;19,2.2321,0;19,1.2321,0;4,3.9641,0;4,2.9641,0;11,1.2321,0;11,2.2321,0;4.433,-8.4103,0;3.567,-8.9103,0;27,3.9641,0;27,2.9641,0;2.567,-7.1782,0;3.433,-6.6782,0;25,2.9641,0;25,3.9641,0;18,2.2321,0;18,1.2321,0;12,1.2321,0;12,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;26,3.9641,0;26,2.9641,0;17,2.2321,0;17,1.2321,0;13,1.2321,0;13,2.2321,0;16,2.2321,0;16,1.2321,0;14,1.2321,0;14,2.2321,0;15,2.2321,0;15,1.2321,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;7.067,1.3481,0;
Duplicates	ChEBI178734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178734.sdf