CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39243_s0 (12682)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey FZRBKIRIBLNOAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

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 5.42

logP 4.5178

PSA 26.3

MR 87.139

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.45877

PM7_Total_Energy_ev -3178.4798

PM7_Electronic_Energy_ev -23168.4247

PM7_Dipole_Debye 2.97638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 359.18

PM7_COSMO_Volue_cubic_ang 402.89

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.8083132406689555

OPENEYE_Name prop-2-ynyl (2~{E},4~{E},7~{S})-3,7,11-trimethyldodeca-2,4-dienoate

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

Canonical_SMILES C#CCOC(=O)/C=C(/C=C/C[C@H](CCCC(C)C)C)C

InChI 1/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3

InChI_3D 1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+/t16-/m0/s1

AuxInfo 1/0/N:1,9,10,11,8,2,14,5,15,16,13,3,12,4,17,18,6,7,19,20/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w3;s3w4;s4;s6;;;;s2;s5;;s14;s14;s9s10s15;s11s13s16;d7;s7s12;s1;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;1,0,0;6,-1.7321,0;4.5,-.866,0;6.5,-2.5981,0;5,-1.7321,0;3.5,-.866,0;4.5,-2.5981,0;12.5,-1.5981,0;13.5,-2.5981,0;8.5,-1.5981,0;2,0,0;7.5,-2.5981,0;10.5,-2.5981,0;11.5,-2.5981,0;9.5,-2.5981,0;12.5,-2.5981,0;8.5,-2.5981,0;3,-1.7321,0;3,0,0;-.5,0,0;6.25,-1.299,0;4.75,-.433,0;6.25,-3.0311,0;4.067,-2.3481,0;4.933,-2.8481,0;4.25,-3.0311,0;12,-1.5981,0;13,-1.5981,0;12.5,-1.0981,0;13.5,-2.0981,0;13.5,-3.0981,0;14,-2.5981,0;9,-1.5981,0;8,-1.5981,0;8.5,-1.0981,0;2,.5,0;2,-.5,0;7.5,-2.0981,0;7.5,-3.0981,0;10.5,-3.0981,0;10.5,-2.0981,0;11.5,-2.0981,0;11.5,-3.0981,0;9.5,-3.0981,0;9.5,-2.0981,0;12.5,-3.0981,0;8.5,-3.0981,0;

Duplicates ChEBI39243_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39243_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39243_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39243_s0.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	FZRBKIRIBLNOAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
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	5.42
logP	4.5178
PSA	26.3
MR	87.139
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.45877
PM7_Total_Energy_ev	-3178.4798
PM7_Electronic_Energy_ev	-23168.4247
PM7_Dipole_Debye	2.97638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	359.18
PM7_COSMO_Volue_cubic_ang	402.89
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.8083132406689555
OPENEYE_Name	prop-2-ynyl (2~{E},4~{E},7~{S})-3,7,11-trimethyldodeca-2,4-dienoate
SMILES	C#CCOC(=O)C=C(C=CCC(C)CCCC(C)C)C
Canonical_SMILES	C#CCOC(=O)/C=C(/C=C/C[C@H](CCCC(C)C)C)C
InChI	1/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3
InChI_3D	1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+/t16-/m0/s1
AuxInfo	1/0/N:1,9,10,11,8,2,14,5,15,16,13,3,12,4,17,18,6,7,19,20/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w3;s3w4;s4;s6;;;;s2;s5;;s14;s14;s9s10s15;s11s13s16;d7;s7s12;s1;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;1,0,0;6,-1.7321,0;4.5,-.866,0;6.5,-2.5981,0;5,-1.7321,0;3.5,-.866,0;4.5,-2.5981,0;12.5,-1.5981,0;13.5,-2.5981,0;8.5,-1.5981,0;2,0,0;7.5,-2.5981,0;10.5,-2.5981,0;11.5,-2.5981,0;9.5,-2.5981,0;12.5,-2.5981,0;8.5,-2.5981,0;3,-1.7321,0;3,0,0;-.5,0,0;6.25,-1.299,0;4.75,-.433,0;6.25,-3.0311,0;4.067,-2.3481,0;4.933,-2.8481,0;4.25,-3.0311,0;12,-1.5981,0;13,-1.5981,0;12.5,-1.0981,0;13.5,-2.0981,0;13.5,-3.0981,0;14,-2.5981,0;9,-1.5981,0;8,-1.5981,0;8.5,-1.0981,0;2,.5,0;2,-.5,0;7.5,-2.0981,0;7.5,-3.0981,0;10.5,-3.0981,0;10.5,-2.0981,0;11.5,-2.0981,0;11.5,-3.0981,0;9.5,-3.0981,0;9.5,-2.0981,0;12.5,-3.0981,0;8.5,-3.0981,0;
Duplicates	ChEBI39243_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39243_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39243_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39243_s0.sdf