CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188003 (102366)

Formula C₂₆H₄₄O₂

MW 388.63

InChIKey IHFUWVNHVLVCKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 23

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.77

logP 8.1115

PSA 26.3

MR 126.485

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.37645

PM7_Total_Energy_ev -4378.43795

PM7_Electronic_Energy_ev -42208.73431

PM7_Dipole_Debye 1.95947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev 0.99

PM7_COSMO_Area_square_ang 443.41

PM7_COSMO_Volue_cubic_ang 593.01

PM7_Electron_Affinity_ev -0.99

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 10.534

PM7_Global_Hardness_ev 5.267

PM7_Global_Softness_ev 0.18986140117714068

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.31675

PM7_Electrophilicity_ev 1.7365415796468577

OPENEYE_Name [(7~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,13,16,19-tetraenyl] 2-methylpropanoate

SMILES C(=CCC=CCCCCC=CCCCCCCOC(=O)C(C)C)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCC/C=CCCCCCCOC(=O)C(C)C

InChI 1/C26H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h5-6,8-9,11-12,17-18,25H,4,7,10,13-16,19-24H2,1-3H3

InChI_3D 1S/C26H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h5-6,8-9,11-12,17-18,25H,4,7,10,13-16,19-24H2,1-3H3/b6-5-,9-8-,12-11-,18-17-

AuxInfo 1/0/N:10,11,12,15,5,3,13,1,2,14,4,6,16,19,20,17,7,8,18,21,22,23,24,25,26,9,27,28/E:(2,3)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s16;s17s19;s18;s21;s22;s23;s24;s9s11s12;d9;s9s25;s1;s2;s3;s4;s5;s6;s7;s8;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;s25;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;4,-6.9282,0;3.5,-7.7942,0;8,-13.8564,0;-1.5,4.3301,0;9.366,-14.2224,0;7.634,-15.2224,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;3.5,-6.0622,0;4,-8.6603,0;2.5,-4.3301,0;3,-5.1962,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;6.5,-12.9904,0;8.5,-14.7224,0;8.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;4.5,-6.9282,0;3,-7.7942,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;9.116,-13.7894,0;9.616,-14.6554,0;9.799,-13.9724,0;7.884,-15.6554,0;7.384,-14.7894,0;7.201,-15.4724,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;2.433,-3.2141,0;1.567,-3.7141,0;3.067,-6.3122,0;3.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.933,-4.0801,0;2.067,-4.5801,0;2.567,-5.4462,0;3.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.933,-12.7404,0;6.067,-13.2404,0;8.75,-15.1554,0;

Duplicates ChEBI188003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188003.sdf

Formula	C₂₆H₄₄O₂
MW	388.63
InChIKey	IHFUWVNHVLVCKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	23
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.77
logP	8.1115
PSA	26.3
MR	126.485
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.37645
PM7_Total_Energy_ev	-4378.43795
PM7_Electronic_Energy_ev	-42208.73431
PM7_Dipole_Debye	1.95947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	0.99
PM7_COSMO_Area_square_ang	443.41
PM7_COSMO_Volue_cubic_ang	593.01
PM7_Electron_Affinity_ev	-0.99
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	10.534
PM7_Global_Hardness_ev	5.267
PM7_Global_Softness_ev	0.18986140117714068
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.31675
PM7_Electrophilicity_ev	1.7365415796468577
OPENEYE_Name	[(7~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,13,16,19-tetraenyl] 2-methylpropanoate
SMILES	C(=CCC=CCCCCC=CCCCCCCOC(=O)C(C)C)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCC/C=CCCCCCCOC(=O)C(C)C
InChI	1/C26H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h5-6,8-9,11-12,17-18,25H,4,7,10,13-16,19-24H2,1-3H3
InChI_3D	1S/C26H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h5-6,8-9,11-12,17-18,25H,4,7,10,13-16,19-24H2,1-3H3/b6-5-,9-8-,12-11-,18-17-
AuxInfo	1/0/N:10,11,12,15,5,3,13,1,2,14,4,6,16,19,20,17,7,8,18,21,22,23,24,25,26,9,27,28/E:(2,3)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s10;s6;s7;s8;s16;s17s19;s18;s21;s22;s23;s24;s9s11s12;d9;s9s25;s1;s2;s3;s4;s5;s6;s7;s8;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;s25;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;4,-6.9282,0;3.5,-7.7942,0;8,-13.8564,0;-1.5,4.3301,0;9.366,-14.2224,0;7.634,-15.2224,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;3.5,-6.0622,0;4,-8.6603,0;2.5,-4.3301,0;3,-5.1962,0;4.5,-9.5263,0;5,-10.3923,0;5.5,-11.2583,0;6,-12.1244,0;6.5,-12.9904,0;8.5,-14.7224,0;8.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;4.5,-6.9282,0;3,-7.7942,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;9.116,-13.7894,0;9.616,-14.6554,0;9.799,-13.9724,0;7.884,-15.6554,0;7.384,-14.7894,0;7.201,-15.4724,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;2.433,-3.2141,0;1.567,-3.7141,0;3.067,-6.3122,0;3.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.933,-4.0801,0;2.067,-4.5801,0;2.567,-5.4462,0;3.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;5.433,-10.1423,0;4.567,-10.6423,0;5.933,-11.0083,0;5.067,-11.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.933,-12.7404,0;6.067,-13.2404,0;8.75,-15.1554,0;
Duplicates	ChEBI188003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188003.sdf