CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193385 (106730)

Formula C₁₉H₃₀O₂

MW 290.44

InChIKey AHLLEVZDNYBWMJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

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 5.12

logP 5.5384

PSA 37.3

MR 93.3228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.44952

PM7_Total_Energy_ev -3329.37176

PM7_Electronic_Energy_ev -26046.14246

PM7_Dipole_Debye 2.58182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 352.69

PM7_COSMO_Volue_cubic_ang 439.75

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 2.7845453547915144

OPENEYE_Name (2~{E},4~{E},7~{R},8~{E},10~{E},14~{R})-7,9,14-trimethylhexadeca-2,4,8,10-tetraenoic acid

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

Canonical_SMILES CC[C@H](CC/C=C/C(=C/[C@@H](C/C=C/C=C/C(=O)O)C)/C)C

InChI 1/C19H30O2/c1-5-16(2)11-9-10-13-18(4)15-17(3)12-7-6-8-14-19(20)21/h6-8,10,13-17H,5,9,11-12H2,1-4H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H30O2/c1-5-16(2)11-9-10-13-18(4)15-17(3)12-7-6-8-14-19(20)21/h6-8,10,13-17H,5,9,11-12H2,1-4H3,(H,20,21)/b7-6+,13-10+,14-8+,18-15+/t16-,17-/m1/s1

AuxInfo 1/1/N:11,13,12,10,16,3,5,1,15,6,17,14,4,2,7,19,18,8,9,20,21/E:(20,21)/F:11,13,12,10,16,3,5,1,15,6,17,14,4,2,7,19,18,8,9,21,20/rA:51cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w3;w4;;s4w7;s2;s8;;;;s5;s6;s11;s15;s7s12s14;s13s16s17;d9;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:;-.5,-.866,0;-.5,.866,0;2.9641,3.5981,0;0,1.7321,0;3.8301,3.0981,0;1.2321,3.5981,0;2.0981,3.0981,0;0,-1.7321,0;2.0981,2.0981,0;3.8301,-1.9019,0;-.134,3.9641,0;4.8301,.0981,0;-.5,2.5981,0;3.8301,2.0981,0;3.8301,-.9019,0;3.8301,1.0981,0;.366,3.0981,0;3.8301,.0981,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;2.9641,4.0981,0;.5,1.7321,0;4.2631,3.3481,0;1.2321,4.0981,0;1.5981,2.0981,0;2.5981,2.0981,0;2.0981,1.5981,0;3.3301,-1.9019,0;4.3301,-1.9019,0;3.8301,-2.4019,0;-.567,3.7141,0;.299,4.2141,0;-.384,4.3971,0;4.8301,-.4019,0;5.3301,.0981,0;4.8301,.5981,0;-.933,2.3481,0;-.75,3.0311,0;3.3301,2.0981,0;4.3301,2.0981,0;4.3301,-.9019,0;3.3301,-.9019,0;3.3301,1.0981,0;4.3301,1.0981,0;.616,2.6651,0;3.3301,.0981,0;-.25,-3.0311,0;

Duplicates ChEBI193385

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193385.sdf

Formula	C₁₉H₃₀O₂
MW	290.44
InChIKey	AHLLEVZDNYBWMJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
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	5.12
logP	5.5384
PSA	37.3
MR	93.3228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.44952
PM7_Total_Energy_ev	-3329.37176
PM7_Electronic_Energy_ev	-26046.14246
PM7_Dipole_Debye	2.58182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	352.69
PM7_COSMO_Volue_cubic_ang	439.75
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	2.7845453547915144
OPENEYE_Name	(2~{E},4~{E},7~{R},8~{E},10~{E},14~{R})-7,9,14-trimethylhexadeca-2,4,8,10-tetraenoic acid
SMILES	C(=CC(=O)O)C=CCC(C=C(C=CCCC(C)CC)C)C
Canonical_SMILES	CC[C@H](CC/C=C/C(=C/[C@@H](C/C=C/C=C/C(=O)O)C)/C)C
InChI	1/C19H30O2/c1-5-16(2)11-9-10-13-18(4)15-17(3)12-7-6-8-14-19(20)21/h6-8,10,13-17H,5,9,11-12H2,1-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H30O2/c1-5-16(2)11-9-10-13-18(4)15-17(3)12-7-6-8-14-19(20)21/h6-8,10,13-17H,5,9,11-12H2,1-4H3,(H,20,21)/b7-6+,13-10+,14-8+,18-15+/t16-,17-/m1/s1
AuxInfo	1/1/N:11,13,12,10,16,3,5,1,15,6,17,14,4,2,7,19,18,8,9,20,21/E:(20,21)/F:11,13,12,10,16,3,5,1,15,6,17,14,4,2,7,19,18,8,9,21,20/rA:51cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w3;w4;;s4w7;s2;s8;;;;s5;s6;s11;s15;s7s12s14;s13s16s17;d9;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:;-.5,-.866,0;-.5,.866,0;2.9641,3.5981,0;0,1.7321,0;3.8301,3.0981,0;1.2321,3.5981,0;2.0981,3.0981,0;0,-1.7321,0;2.0981,2.0981,0;3.8301,-1.9019,0;-.134,3.9641,0;4.8301,.0981,0;-.5,2.5981,0;3.8301,2.0981,0;3.8301,-.9019,0;3.8301,1.0981,0;.366,3.0981,0;3.8301,.0981,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;2.9641,4.0981,0;.5,1.7321,0;4.2631,3.3481,0;1.2321,4.0981,0;1.5981,2.0981,0;2.5981,2.0981,0;2.0981,1.5981,0;3.3301,-1.9019,0;4.3301,-1.9019,0;3.8301,-2.4019,0;-.567,3.7141,0;.299,4.2141,0;-.384,4.3971,0;4.8301,-.4019,0;5.3301,.0981,0;4.8301,.5981,0;-.933,2.3481,0;-.75,3.0311,0;3.3301,2.0981,0;4.3301,2.0981,0;4.3301,-.9019,0;3.3301,-.9019,0;3.3301,1.0981,0;4.3301,1.0981,0;.616,2.6651,0;3.3301,.0981,0;-.25,-3.0311,0;
Duplicates	ChEBI193385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193385.sdf