CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187099 (101548)

Formula C₂₅H₄₄O₂

MW 376.62

InChIKey ZSPZCKNQANJUIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 9

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 6.82

logP 8.0895

PSA 26.3

MR 122.152

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.96204

PM7_Total_Energy_ev -4256.73734

PM7_Electronic_Energy_ev -40195.55754

PM7_Dipole_Debye 3.52808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 453.84

PM7_COSMO_Volue_cubic_ang 582.85

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.935

PM7_Global_Hardness_ev 4.9675

PM7_Global_Softness_ev 0.20130850528434827

PM7_Chemical_Potential_ev -4.1465

PM7_Electronigativity_ev 4.1465

PM7_Back_Donation_Energy_ev -1.241875

PM7_Electrophilicity_ev 1.7305950931051837

OPENEYE_Name [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate

SMILES C(=C(C)C)CCC(=CCCC(=CCOC(=O)CCCCCCCCC)C)C

Canonical_SMILES CCCCCCCCCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3

InChI_3D 1S/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3/b23-17+,24-20+

AuxInfo 1/0/N:12,8,9,10,11,19,21,23,25,24,22,20,13,14,1,16,2,17,18,3,15,4,5,6,7,26,27/E:(2,3)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7;s12;s18;s19;s20;s21;s22;s23s24;d7;s7s15;s1;s2;s3;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;s25;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-5.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-10,15.5885,0;-.5,.866,0;-3,3.4641,0;-4,6.9282,0;-1,1.7321,0;-3.5,4.3301,0;-6,8.6603,0;-9.5,14.7224,0;-6.5,9.5263,0;-9,13.8564,0;-7,10.3923,0;-8.5,12.9904,0;-7.5,11.2583,0;-8,12.1244,0;-6,6.9282,0;-4.5,7.7942,0;.5,0,0;-2.75,2.1651,0;-3,6.0622,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.433,6.6782,0;-3.567,7.1782,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-6.433,8.4103,0;-5.567,8.9103,0;-9.067,14.9724,0;-9.933,14.4724,0;-6.933,9.2763,0;-6.067,9.7763,0;-8.567,14.1064,0;-9.433,13.6064,0;-7.433,10.1423,0;-6.567,10.6423,0;-8.067,13.2404,0;-8.933,12.7404,0;-7.933,11.0083,0;-7.067,11.5083,0;-7.567,12.3744,0;-8.433,11.8744,0;

Duplicates ChEBI187099

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187099.sdf

Formula	C₂₅H₄₄O₂
MW	376.62
InChIKey	ZSPZCKNQANJUIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	9
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	6.82
logP	8.0895
PSA	26.3
MR	122.152
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.96204
PM7_Total_Energy_ev	-4256.73734
PM7_Electronic_Energy_ev	-40195.55754
PM7_Dipole_Debye	3.52808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	453.84
PM7_COSMO_Volue_cubic_ang	582.85
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.935
PM7_Global_Hardness_ev	4.9675
PM7_Global_Softness_ev	0.20130850528434827
PM7_Chemical_Potential_ev	-4.1465
PM7_Electronigativity_ev	4.1465
PM7_Back_Donation_Energy_ev	-1.241875
PM7_Electrophilicity_ev	1.7305950931051837
OPENEYE_Name	[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOC(=O)CCCCCCCCC)C)C
Canonical_SMILES	CCCCCCCCCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3
InChI_3D	1S/C25H44O2/c1-6-7-8-9-10-11-12-19-25(26)27-21-20-24(5)18-14-17-23(4)16-13-15-22(2)3/h15,17,20H,6-14,16,18-19,21H2,1-5H3/b23-17+,24-20+
AuxInfo	1/0/N:12,8,9,10,11,19,21,23,25,24,22,20,13,14,1,16,2,17,18,3,15,4,5,6,7,26,27/E:(2,3)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7;s12;s18;s19;s20;s21;s22;s23s24;d7;s7s15;s1;s2;s3;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;s25;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-5.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-10,15.5885,0;-.5,.866,0;-3,3.4641,0;-4,6.9282,0;-1,1.7321,0;-3.5,4.3301,0;-6,8.6603,0;-9.5,14.7224,0;-6.5,9.5263,0;-9,13.8564,0;-7,10.3923,0;-8.5,12.9904,0;-7.5,11.2583,0;-8,12.1244,0;-6,6.9282,0;-4.5,7.7942,0;.5,0,0;-2.75,2.1651,0;-3,6.0622,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.433,6.6782,0;-3.567,7.1782,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-6.433,8.4103,0;-5.567,8.9103,0;-9.067,14.9724,0;-9.933,14.4724,0;-6.933,9.2763,0;-6.067,9.7763,0;-8.567,14.1064,0;-9.433,13.6064,0;-7.433,10.1423,0;-6.567,10.6423,0;-8.067,13.2404,0;-8.933,12.7404,0;-7.933,11.0083,0;-7.067,11.5083,0;-7.567,12.3744,0;-8.433,11.8744,0;
Duplicates	ChEBI187099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187099.sdf