CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187656_s0 (102066)

Formula C₂₈H₅₀O₂

MW 418.7

InChIKey YFZUHLGNZYWTSU-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 20

Unbranched_Chain 9

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.3

logP 8.9851

PSA 37.3

MR 137.06

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.60052

PM7_Total_Energy_ev -4706.42374

PM7_Electronic_Energy_ev -48972.57827

PM7_Dipole_Debye 1.87499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 469.07

PM7_COSMO_Volue_cubic_ang 636.57

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.8388876021798366

OPENEYE_Name (5~{Z},9~{Z},11~{R},15~{S},17~{Z},19~{R})-11,15,19,23-tetramethyltetracosa-5,9,17-trienoic acid

SMILES C(=CCCCC(=O)O)CCC=CC(C)CCCC(C)CC=CC(C)CCCC(C)C

Canonical_SMILES C[C@H](CCC[C@@H](C/C=C[C@@H](CCCC(C)C)C)C)/C=CCC/C=CCCCC(=O)O

InChI 1/C28H50O2/c1-24(2)16-13-18-26(4)20-15-22-27(5)21-14-19-25(3)17-11-9-7-6-8-10-12-23-28(29)30/h6,8,11,15,17,20,24-27H,7,9-10,12-14,16,18-19,21-23H2,1-5H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H50O2/c1-24(2)16-13-18-26(4)20-15-22-27(5)21-14-19-25(3)17-11-9-7-6-8-10-12-23-28(29)30/h6,8,11,15,17,20,24-27H,7,9-10,12-14,16,18-19,21-23H2,1-5H3,(H,29,30)/b8-6-,17-11-,20-15-/t25-,26+,27-/m0/s1

AuxInfo 1/1/N:10,11,8,9,12,1,13,2,14,15,3,18,19,20,4,23,5,21,22,6,24,16,17,27,25,26,28,7,29,30/E:(1,2)(29,30)/F:10,11,8,9,12,1,13,2,14,15,3,18,19,20,4,23,5,21,22,6,24,16,17,27,25,26,28,7,30,29/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1;s3s13;s2;s4;s7;s15s17;;;s19;s20;s19;s20;s5s8s22;s6s9s21;s10s11s23;s12s16s24;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;/rC:;-.5,-.866,0;-1.5,2.5981,0;3.6962,7.3301,0;-1,3.4641,0;4.5622,6.8301,0;1.5,-4.3301,0;-2.366,3.8301,0;5.9282,6.4641,0;8.3923,10.1962,0;9.7583,9.8301,0;1.4641,7.1962,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;2.8301,6.8301,0;1,-3.4641,0;.5,-2.5981,0;7.1603,8.3301,0;.2321,5.3301,0;6.2942,7.8301,0;-.634,4.8301,0;8.0263,8.8301,0;1.0981,5.8301,0;-1.5,4.3301,0;5.4282,7.3301,0;8.8923,9.3301,0;1.9641,6.3301,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-2,2.5981,0;3.6962,7.8301,0;-.5,3.4641,0;4.5622,6.3301,0;-2.116,3.3971,0;-2.799,3.5801,0;-2.616,4.2631,0;6.3612,6.7141,0;6.1782,6.0311,0;5.4952,6.2141,0;7.9593,9.9462,0;8.8253,10.4462,0;8.1423,10.6292,0;9.5083,10.2631,0;10.0083,9.3971,0;10.1913,10.0801,0;1.8971,7.4462,0;1.0311,6.9462,0;1.2141,7.6292,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;3.0801,6.3971,0;2.5801,7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;6.9103,8.7631,0;7.4103,7.8971,0;-.0179,5.7631,0;.4821,4.8971,0;6.5442,7.3971,0;6.0442,8.2631,0;-.384,4.3971,0;-.884,5.2631,0;7.7763,9.2631,0;8.2763,8.3971,0;.8481,6.2631,0;1.3481,5.3971,0;-1.75,4.7631,0;5.1782,7.7631,0;9.1423,8.8971,0;2.2141,5.8971,0;2.75,-4.7631,0;

Duplicates ChEBI187656_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187656_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187656_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187656_s0.sdf

Formula	C₂₈H₅₀O₂
MW	418.7
InChIKey	YFZUHLGNZYWTSU-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	20
Unbranched_Chain	9
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.3
logP	8.9851
PSA	37.3
MR	137.06
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.60052
PM7_Total_Energy_ev	-4706.42374
PM7_Electronic_Energy_ev	-48972.57827
PM7_Dipole_Debye	1.87499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	469.07
PM7_COSMO_Volue_cubic_ang	636.57
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.8388876021798366
OPENEYE_Name	(5~{Z},9~{Z},11~{R},15~{S},17~{Z},19~{R})-11,15,19,23-tetramethyltetracosa-5,9,17-trienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CC(C)CCCC(C)CC=CC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC[C@@H](C/C=C[C@@H](CCCC(C)C)C)C)/C=CCC/C=CCCCC(=O)O
InChI	1/C28H50O2/c1-24(2)16-13-18-26(4)20-15-22-27(5)21-14-19-25(3)17-11-9-7-6-8-10-12-23-28(29)30/h6,8,11,15,17,20,24-27H,7,9-10,12-14,16,18-19,21-23H2,1-5H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H50O2/c1-24(2)16-13-18-26(4)20-15-22-27(5)21-14-19-25(3)17-11-9-7-6-8-10-12-23-28(29)30/h6,8,11,15,17,20,24-27H,7,9-10,12-14,16,18-19,21-23H2,1-5H3,(H,29,30)/b8-6-,17-11-,20-15-/t25-,26+,27-/m0/s1
AuxInfo	1/1/N:10,11,8,9,12,1,13,2,14,15,3,18,19,20,4,23,5,21,22,6,24,16,17,27,25,26,28,7,29,30/E:(1,2)(29,30)/F:10,11,8,9,12,1,13,2,14,15,3,18,19,20,4,23,5,21,22,6,24,16,17,27,25,26,28,7,30,29/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;s1;s3s13;s2;s4;s7;s15s17;;;s19;s20;s19;s20;s5s8s22;s6s9s21;s10s11s23;s12s16s24;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;/rC:;-.5,-.866,0;-1.5,2.5981,0;3.6962,7.3301,0;-1,3.4641,0;4.5622,6.8301,0;1.5,-4.3301,0;-2.366,3.8301,0;5.9282,6.4641,0;8.3923,10.1962,0;9.7583,9.8301,0;1.4641,7.1962,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;2.8301,6.8301,0;1,-3.4641,0;.5,-2.5981,0;7.1603,8.3301,0;.2321,5.3301,0;6.2942,7.8301,0;-.634,4.8301,0;8.0263,8.8301,0;1.0981,5.8301,0;-1.5,4.3301,0;5.4282,7.3301,0;8.8923,9.3301,0;1.9641,6.3301,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-2,2.5981,0;3.6962,7.8301,0;-.5,3.4641,0;4.5622,6.3301,0;-2.116,3.3971,0;-2.799,3.5801,0;-2.616,4.2631,0;6.3612,6.7141,0;6.1782,6.0311,0;5.4952,6.2141,0;7.9593,9.9462,0;8.8253,10.4462,0;8.1423,10.6292,0;9.5083,10.2631,0;10.0083,9.3971,0;10.1913,10.0801,0;1.8971,7.4462,0;1.0311,6.9462,0;1.2141,7.6292,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-1.4821,0;-.433,-1.9821,0;3.0801,6.3971,0;2.5801,7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;.933,-2.3481,0;.067,-2.8481,0;6.9103,8.7631,0;7.4103,7.8971,0;-.0179,5.7631,0;.4821,4.8971,0;6.5442,7.3971,0;6.0442,8.2631,0;-.384,4.3971,0;-.884,5.2631,0;7.7763,9.2631,0;8.2763,8.3971,0;.8481,6.2631,0;1.3481,5.3971,0;-1.75,4.7631,0;5.1782,7.7631,0;9.1423,8.8971,0;2.2141,5.8971,0;2.75,-4.7631,0;
Duplicates	ChEBI187656_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187656_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187656_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187656_s0.sdf