CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31014 (9052)

Formula C₂₄H₄₇O₂

MW 367.63

InChIKey QZZGJDVWLFXDLK-YYIHGJAHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 23

Unbranched_Chain 23

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.85

logP 8.6731

PSA 37.3

MR 119.254

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.83382

PM7_Total_Energy_ev -4177.68714

PM7_Electronic_Energy_ev -38762.50182

PM7_Dipole_Debye 21.429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.45

PM7_LUMO_Energy_ev 5.528

PM7_COSMO_Area_square_ang 450.49

PM7_COSMO_Volue_cubic_ang 567.04

PM7_Electron_Affinity_ev -5.528

PM7_Ionization_Energy_ev 4.45

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev 0.539

PM7_Electronigativity_ev -0.539

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 0.029116155542192823

OPENEYE_Name tetracosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1/fC24H47O2/q-1

InChI_3D 1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,9,7,5,3,1,25,26/E:(25,26)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;/rC:;14.4545,-12.9641,0;-.5,-.866,0;13.5884,-12.4641,0;-1,-1.7321,0;12.7224,-11.9641,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-2,-3.4641,0;10.9904,-10.9641,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-.268,-4.4641,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-.5,.866,0;1,0,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;

Duplicates ChEBI31014

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31014.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31014.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31014.sdf

Formula	C₂₄H₄₇O₂
MW	367.63
InChIKey	QZZGJDVWLFXDLK-YYIHGJAHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	23
Unbranched_Chain	23
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.85
logP	8.6731
PSA	37.3
MR	119.254
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.83382
PM7_Total_Energy_ev	-4177.68714
PM7_Electronic_Energy_ev	-38762.50182
PM7_Dipole_Debye	21.429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.45
PM7_LUMO_Energy_ev	5.528
PM7_COSMO_Area_square_ang	450.49
PM7_COSMO_Volue_cubic_ang	567.04
PM7_Electron_Affinity_ev	-5.528
PM7_Ionization_Energy_ev	4.45
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	0.539
PM7_Electronigativity_ev	-0.539
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	0.029116155542192823
OPENEYE_Name	tetracosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1/fC24H47O2/q-1
InChI_3D	1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,24,23,21,19,17,15,13,11,9,7,5,3,1,25,26/E:(25,26)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;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;/rC:;14.4545,-12.9641,0;-.5,-.866,0;13.5884,-12.4641,0;-1,-1.7321,0;12.7224,-11.9641,0;-1.5,-2.5981,0;11.8564,-11.4641,0;-2,-3.4641,0;10.9904,-10.9641,0;-1.134,-3.9641,0;10.1243,-10.4641,0;-.268,-4.4641,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-.5,.866,0;1,0,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-.067,-1.116,0;-.933,-.616,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.884,-3.5311,0;-1.384,-4.3971,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.018,-4.0311,0;-.518,-4.8971,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;
Duplicates	ChEBI31014
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31014.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31014.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31014.sdf