CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193346 (106695)

Formula C₂₆H₄₆O₂

MW 390.65

InChIKey YZGHHOSIGGODQN-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 25

Chiral_Centers 0

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 7.94

logP 8.7813

PSA 37.3

MR 127.446

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.05263

PM7_Total_Energy_ev -4406.60595

PM7_Electronic_Energy_ev -43919.99704

PM7_Dipole_Debye 1.81597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 437.26

PM7_COSMO_Volue_cubic_ang 605.4

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -4.2465

PM7_Electronigativity_ev 4.2465

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 1.7591222563652327

OPENEYE_Name (5~{E},9~{E},17~{E})-hexacosa-5,9,17-trienoic acid

SMILES C(=CCCCC(=O)O)CCC=CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=C/CCCCCC/C=C/CC/C=C/CCCC(=O)O

InChI 1/C26H46O2/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(27)28/h9-10,17-18,21-22H,2-8,11-16,19-20,23-25H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H46O2/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(27)28/h9-10,17-18,21-22H,2-8,11-16,19-20,23-25H2,1H3,(H,27,28)/b10-9+,18-17+,22-21+

AuxInfo 1/1/N:8,16,21,25,26,24,20,14,6,5,13,19,23,22,18,12,4,2,10,9,1,3,11,17,15,7,27,28/E:(27,28)/F:8,16,21,25,26,24,20,14,6,5,13,19,23,22,18,12,4,2,10,9,1,3,11,17,15,7,28,27/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s4;s5;s6;s7;s8;s11s15;s12;s13;s14;s16;s18;s19s22;s20;s21;s24s25;d7;s7;s1;s2;s3;s4;s5;s6;s8;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;s25;s25;s26;s26;s28;/rC:;-1.5,2.5981,0;-.5,-.866,0;-2.5,2.5981,0;-6,8.6603,0;-7,8.6603,0;1.5,-4.3301,0;-11,15.5885,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-3,3.4641,0;-5.5,7.7942,0;-7.5,9.5263,0;1,-3.4641,0;-10.5,14.7224,0;.5,-2.5981,0;-3.5,4.3301,0;-5,6.9282,0;-8,10.3923,0;-10,13.8564,0;-4,5.1962,0;-4.5,6.0622,0;-8.5,11.2583,0;-9.5,12.9904,0;-9,12.1244,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.25,3.0311,0;-1,-.866,0;-2.75,2.1651,0;-5.75,9.0933,0;-7.25,8.2272,0;-10.567,15.8385,0;-11.433,15.3385,0;-11.25,16.0215,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.933,7.5442,0;-5.067,8.0442,0;-7.067,9.7763,0;-7.933,9.2763,0;.567,-3.7141,0;1.433,-3.2141,0;-10.933,14.4724,0;-10.067,14.9724,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.433,6.6782,0;-4.567,7.1782,0;-7.567,10.6423,0;-8.433,10.1423,0;-10.433,13.6064,0;-9.567,14.1064,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.067,11.5083,0;-8.933,11.0083,0;-9.933,12.7404,0;-9.067,13.2404,0;-8.567,12.3744,0;-9.433,11.8744,0;2.75,-4.7631,0;

Duplicates ChEBI193346

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193346.sdf

Formula	C₂₆H₄₆O₂
MW	390.65
InChIKey	YZGHHOSIGGODQN-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	25
Chiral_Centers	0
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	7.94
logP	8.7813
PSA	37.3
MR	127.446
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.05263
PM7_Total_Energy_ev	-4406.60595
PM7_Electronic_Energy_ev	-43919.99704
PM7_Dipole_Debye	1.81597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	437.26
PM7_COSMO_Volue_cubic_ang	605.4
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-4.2465
PM7_Electronigativity_ev	4.2465
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	1.7591222563652327
OPENEYE_Name	(5~{E},9~{E},17~{E})-hexacosa-5,9,17-trienoic acid
SMILES	C(=CCCCC(=O)O)CCC=CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/CCCCCC/C=C/CC/C=C/CCCC(=O)O
InChI	1/C26H46O2/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(27)28/h9-10,17-18,21-22H,2-8,11-16,19-20,23-25H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H46O2/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(27)28/h9-10,17-18,21-22H,2-8,11-16,19-20,23-25H2,1H3,(H,27,28)/b10-9+,18-17+,22-21+
AuxInfo	1/1/N:8,16,21,25,26,24,20,14,6,5,13,19,23,22,18,12,4,2,10,9,1,3,11,17,15,7,27,28/E:(27,28)/F:8,16,21,25,26,24,20,14,6,5,13,19,23,22,18,12,4,2,10,9,1,3,11,17,15,7,28,27/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1;s2s9;s3;s4;s5;s6;s7;s8;s11s15;s12;s13;s14;s16;s18;s19s22;s20;s21;s24s25;d7;s7;s1;s2;s3;s4;s5;s6;s8;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;s25;s25;s26;s26;s28;/rC:;-1.5,2.5981,0;-.5,-.866,0;-2.5,2.5981,0;-6,8.6603,0;-7,8.6603,0;1.5,-4.3301,0;-11,15.5885,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-3,3.4641,0;-5.5,7.7942,0;-7.5,9.5263,0;1,-3.4641,0;-10.5,14.7224,0;.5,-2.5981,0;-3.5,4.3301,0;-5,6.9282,0;-8,10.3923,0;-10,13.8564,0;-4,5.1962,0;-4.5,6.0622,0;-8.5,11.2583,0;-9.5,12.9904,0;-9,12.1244,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.25,3.0311,0;-1,-.866,0;-2.75,2.1651,0;-5.75,9.0933,0;-7.25,8.2272,0;-10.567,15.8385,0;-11.433,15.3385,0;-11.25,16.0215,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-1.4821,0;-.433,-1.9821,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.933,7.5442,0;-5.067,8.0442,0;-7.067,9.7763,0;-7.933,9.2763,0;.567,-3.7141,0;1.433,-3.2141,0;-10.933,14.4724,0;-10.067,14.9724,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.433,6.6782,0;-4.567,7.1782,0;-7.567,10.6423,0;-8.433,10.1423,0;-10.433,13.6064,0;-9.567,14.1064,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.067,11.5083,0;-8.933,11.0083,0;-9.933,12.7404,0;-9.067,13.2404,0;-8.567,12.3744,0;-9.433,11.8744,0;2.75,-4.7631,0;
Duplicates	ChEBI193346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193346.sdf