CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32414 (10288)

Formula C₁₈H₂₇O₂

MW 275.41

InChIKey IJTNSXPMYKJZPR-XNOJAFOXNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 5.4365

PSA 37.3

MR 88.5158

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.5764

PM7_Total_Energy_ev -3167.24036

PM7_Electronic_Energy_ev -20681.51984

PM7_Dipole_Debye 33.67707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.32

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 383.06

PM7_COSMO_Volue_cubic_ang 394.3

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 4.32

PM7_Energy_Gap_ev 5.146

PM7_Global_Hardness_ev 2.573

PM7_Global_Softness_ev 0.388651379712398

PM7_Chemical_Potential_ev -1.747

PM7_Electronigativity_ev 1.747

PM7_Back_Donation_Energy_ev -0.64325

PM7_Electrophilicity_ev 0.5930837543723281

OPENEYE_Name (9~{Z},11~{E},13~{E},15~{Z})-octadeca-9,11,13,15-tetraenoate

SMILES C(=CC=CCC)C=CC=CCCCCCCCC(=O)[O-]

Canonical_SMILES CC/C=CC=CC=CC=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)/p-1/fC18H27O2/q-1

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:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;s7s10;s8;s9;s12;s13;s14;s15;s16s17;s9;d9;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;/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;-3.5,-11.2583,0;-5,-10.3923,0;.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;

Duplicates ChEBI32414;ChEBI32416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32414.sdf

Formula	C₁₈H₂₇O₂
MW	275.41
InChIKey	IJTNSXPMYKJZPR-XNOJAFOXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	5.4365
PSA	37.3
MR	88.5158
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.5764
PM7_Total_Energy_ev	-3167.24036
PM7_Electronic_Energy_ev	-20681.51984
PM7_Dipole_Debye	33.67707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.32
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	383.06
PM7_COSMO_Volue_cubic_ang	394.3
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	4.32
PM7_Energy_Gap_ev	5.146
PM7_Global_Hardness_ev	2.573
PM7_Global_Softness_ev	0.388651379712398
PM7_Chemical_Potential_ev	-1.747
PM7_Electronigativity_ev	1.747
PM7_Back_Donation_Energy_ev	-0.64325
PM7_Electrophilicity_ev	0.5930837543723281
OPENEYE_Name	(9~{Z},11~{E},13~{E},15~{Z})-octadeca-9,11,13,15-tetraenoate
SMILES	C(=CC=CCC)C=CC=CCCCCCCCC(=O)[O-]
Canonical_SMILES	CC/C=CC=CC=CC=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)/p-1/fC18H27O2/q-1
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:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;s7s10;s8;s9;s12;s13;s14;s15;s16s17;s9;d9;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;/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;-3.5,-11.2583,0;-5,-10.3923,0;.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;
Duplicates	ChEBI32414;ChEBI32416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32414.sdf