CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32408 (10287)

Formula C₁₈H₂₈O₂

MW 276.42

InChIKey IJTNSXPMYKJZPR-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 17

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 5.37

logP 5.4365

PSA 37.3

MR 88.5158

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.24294

PM7_Total_Energy_ev -3179.53203

PM7_Electronic_Energy_ev -20270.3269

PM7_Dipole_Debye 1.85544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 389.83

PM7_COSMO_Volue_cubic_ang 394.26

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.5235935828877007

OPENEYE_Name (9~{E},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoic acid

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

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

InChI 1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+

AuxInfo 1/1/N:10,11,7,5,3,1,2,4,6,8,12,14,16,18,17,15,13,9,19,20/E:(19,20)/F:10,11,7,5,3,1,2,4,6,8,12,14,16,18,17,15,13,9,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;s7s10;s8;s9;s12;s13;s14;s15;s16s17;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-4,-10.3923,0;-4,1.7321,0;-3,1.7321,0;-.5,-4.3301,0;-3.5,-9.5263,0;-1,-5.1962,0;-3,-8.6603,0;-1.5,-6.0622,0;-2.5,-7.7942,0;-2,-6.9282,0;-5,-10.3923,0;-3.5,-11.2583,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-1.75,2.1651,0;.5,-3.4641,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;-3,2.2321,0;-3,1.2321,0;-.067,-4.5801,0;-.933,-4.0801,0;-3.933,-9.2763,0;-3.067,-9.7763,0;-.567,-5.4462,0;-1.433,-4.9462,0;-3.433,-8.4103,0;-2.567,-8.9103,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1.567,-7.1782,0;-2.433,-6.6782,0;-3.75,-11.6913,0;

Duplicates ChEBI32408;ChEBI32409;ChEBI32410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32408.sdf

Formula	C₁₈H₂₈O₂
MW	276.42
InChIKey	IJTNSXPMYKJZPR-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	17
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	5.37
logP	5.4365
PSA	37.3
MR	88.5158
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.24294
PM7_Total_Energy_ev	-3179.53203
PM7_Electronic_Energy_ev	-20270.3269
PM7_Dipole_Debye	1.85544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	389.83
PM7_COSMO_Volue_cubic_ang	394.26
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.5235935828877007
OPENEYE_Name	(9~{E},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoic acid
SMILES	C(=CC=CCC)C=CC=CCCCCCCCC(=O)O
Canonical_SMILES	CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O
InChI	1/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+
AuxInfo	1/1/N:10,11,7,5,3,1,2,4,6,8,12,14,16,18,17,15,13,9,19,20/E:(19,20)/F:10,11,7,5,3,1,2,4,6,8,12,14,16,18,17,15,13,9,20,19/rA:48nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;s7s10;s8;s9;s12;s13;s14;s15;s16s17;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-4,-10.3923,0;-4,1.7321,0;-3,1.7321,0;-.5,-4.3301,0;-3.5,-9.5263,0;-1,-5.1962,0;-3,-8.6603,0;-1.5,-6.0622,0;-2.5,-7.7942,0;-2,-6.9282,0;-5,-10.3923,0;-3.5,-11.2583,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-1.75,2.1651,0;.5,-3.4641,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;-3,2.2321,0;-3,1.2321,0;-.067,-4.5801,0;-.933,-4.0801,0;-3.933,-9.2763,0;-3.067,-9.7763,0;-.567,-5.4462,0;-1.433,-4.9462,0;-3.433,-8.4103,0;-2.567,-8.9103,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1.567,-7.1782,0;-2.433,-6.6782,0;-3.75,-11.6913,0;
Duplicates	ChEBI32408;ChEBI32409;ChEBI32410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32408.sdf