CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187175 (101616)

Formula C₂₆H₄₆O₂

MW 390.65

InChIKey ACYOLBBKHJUMSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 21

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 8.67

logP 8.3355

PSA 26.3

MR 126.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.46675

PM7_Total_Energy_ev -4406.28505

PM7_Electronic_Energy_ev -37102.2385

PM7_Dipole_Debye 2.12601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 1.006

PM7_COSMO_Area_square_ang 514.81

PM7_COSMO_Volue_cubic_ang 587.57

PM7_Electron_Affinity_ev -1.006

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 10.646

PM7_Global_Hardness_ev 5.323

PM7_Global_Softness_ev 0.187863986473793

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -1.33075

PM7_Electrophilicity_ev 1.7505625587074958

OPENEYE_Name [(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienyl] 4-methylpentanoate

SMILES C(=CCC=CCCCCCCCCCCOC(=O)CCC(C)C)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCCCCOC(=O)CCC(C)C

InChI 1/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3

InChI_3D 1S/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3/b6-5-,9-8-,12-11-

AuxInfo 1/0/N:8,9,10,13,5,3,11,1,2,12,4,6,14,16,18,19,20,21,22,23,24,17,15,25,26,7,27,28/E:(2,3)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s8;s6;s7;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s9s10s17;d7;s7s25;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6.5,-12.9904,0;-1.5,4.3301,0;8.866,-15.0885,0;8.5,-16.4545,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;7,-13.8564,0;1,-5.1962,0;7.5,-14.7224,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;4.5,-11.2583,0;5,-12.1244,0;8,-15.5885,0;7,-12.1244,0;5.5,-12.9904,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;9.116,-15.5215,0;8.616,-14.6555,0;9.299,-14.8385,0;8.933,-16.2045,0;8.067,-16.7045,0;8.75,-16.8875,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;6.567,-14.1064,0;7.433,-13.6064,0;1.433,-4.9462,0;.567,-5.4462,0;7.067,-14.9724,0;7.933,-14.4724,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.933,-7.5442,0;2.067,-8.0442,0;3.433,-8.4103,0;2.567,-8.9103,0;3.933,-9.2763,0;3.067,-9.7763,0;4.433,-10.1423,0;3.567,-10.6423,0;4.933,-11.0083,0;4.067,-11.5083,0;5.433,-11.8744,0;4.567,-12.3744,0;7.567,-15.8385,0;

Duplicates ChEBI187175

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187175.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187175.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187175.sdf

Formula	C₂₆H₄₆O₂
MW	390.65
InChIKey	ACYOLBBKHJUMSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	21
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	8.67
logP	8.3355
PSA	26.3
MR	126.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.46675
PM7_Total_Energy_ev	-4406.28505
PM7_Electronic_Energy_ev	-37102.2385
PM7_Dipole_Debye	2.12601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	1.006
PM7_COSMO_Area_square_ang	514.81
PM7_COSMO_Volue_cubic_ang	587.57
PM7_Electron_Affinity_ev	-1.006
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	10.646
PM7_Global_Hardness_ev	5.323
PM7_Global_Softness_ev	0.187863986473793
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-1.33075
PM7_Electrophilicity_ev	1.7505625587074958
OPENEYE_Name	[(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienyl] 4-methylpentanoate
SMILES	C(=CCC=CCCCCCCCCCCOC(=O)CCC(C)C)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCCCOC(=O)CCC(C)C
InChI	1/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3
InChI_3D	1S/C26H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-26(27)23-22-25(2)3/h5-6,8-9,11-12,25H,4,7,10,13-24H2,1-3H3/b6-5-,9-8-,12-11-
AuxInfo	1/0/N:8,9,10,13,5,3,11,1,2,12,4,6,14,16,18,19,20,21,22,23,24,17,15,25,26,7,27,28/E:(2,3)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s8;s6;s7;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s9s10s17;d7;s7s25;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6.5,-12.9904,0;-1.5,4.3301,0;8.866,-15.0885,0;8.5,-16.4545,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;7,-13.8564,0;1,-5.1962,0;7.5,-14.7224,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;4.5,-11.2583,0;5,-12.1244,0;8,-15.5885,0;7,-12.1244,0;5.5,-12.9904,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;9.116,-15.5215,0;8.616,-14.6555,0;9.299,-14.8385,0;8.933,-16.2045,0;8.067,-16.7045,0;8.75,-16.8875,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;6.567,-14.1064,0;7.433,-13.6064,0;1.433,-4.9462,0;.567,-5.4462,0;7.067,-14.9724,0;7.933,-14.4724,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.933,-7.5442,0;2.067,-8.0442,0;3.433,-8.4103,0;2.567,-8.9103,0;3.933,-9.2763,0;3.067,-9.7763,0;4.433,-10.1423,0;3.567,-10.6423,0;4.933,-11.0083,0;4.067,-11.5083,0;5.433,-11.8744,0;4.567,-12.3744,0;7.567,-15.8385,0;
Duplicates	ChEBI187175
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187175.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187175.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187175.sdf