CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17539 (6455)

Formula C₁₈H₃₁O₂

MW 279.44

InChIKey JBYXPOFIGCOSSB-ZVNSPZMENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

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 6.57

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.50481

PM7_Total_Energy_ev -3222.5822

PM7_Electronic_Energy_ev -24068.56389

PM7_Dipole_Debye 31.23871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.355

PM7_LUMO_Energy_ev 1.725

PM7_COSMO_Area_square_ang 357.21

PM7_COSMO_Volue_cubic_ang 421.73

PM7_Electron_Affinity_ev -1.725

PM7_Ionization_Energy_ev 4.355

PM7_Energy_Gap_ev 6.08

PM7_Global_Hardness_ev 3.04

PM7_Global_Softness_ev 0.32894736842105265

PM7_Chemical_Potential_ev -1.315

PM7_Electronigativity_ev 1.315

PM7_Back_Donation_Energy_ev -0.76

PM7_Electrophilicity_ev 0.2844120065789474

OPENEYE_Name (9~{Z},11~{E})-octadeca-9,11-dienoate

SMILES C(=CCCCCCC)C=CCCCCCCCC(=O)[O-]

Canonical_SMILES CCCCCC/C=C/C=CCCCCCCCC(=O)O

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/fC18H31O2/q-1

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

AuxInfo 1/1/N:6,10,14,15,11,7,3,1,2,4,8,12,16,18,17,13,9,5,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;s5;d5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;-4,-8.6603,0;2.5,6.0622,0;0,1.7321,0;-.5,-2.5981,0;-3.5,-7.7942,0;2,5.1962,0;.5,2.5981,0;-1,-3.4641,0;-3,-6.9282,0;1.5,4.3301,0;1,3.4641,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-2,-5.1962,0;-3.5,-9.5263,0;-5,-8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.567,-5.4462,0;-2.433,-4.9462,0;

Duplicates ChEBI17539;ChEBI38393;ChEBI194440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17539.sdf

Formula	C₁₈H₃₁O₂
MW	279.44
InChIKey	JBYXPOFIGCOSSB-ZVNSPZMENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
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	6.57
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.50481
PM7_Total_Energy_ev	-3222.5822
PM7_Electronic_Energy_ev	-24068.56389
PM7_Dipole_Debye	31.23871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.355
PM7_LUMO_Energy_ev	1.725
PM7_COSMO_Area_square_ang	357.21
PM7_COSMO_Volue_cubic_ang	421.73
PM7_Electron_Affinity_ev	-1.725
PM7_Ionization_Energy_ev	4.355
PM7_Energy_Gap_ev	6.08
PM7_Global_Hardness_ev	3.04
PM7_Global_Softness_ev	0.32894736842105265
PM7_Chemical_Potential_ev	-1.315
PM7_Electronigativity_ev	1.315
PM7_Back_Donation_Energy_ev	-0.76
PM7_Electrophilicity_ev	0.2844120065789474
OPENEYE_Name	(9~{Z},11~{E})-octadeca-9,11-dienoate
SMILES	C(=CCCCCCC)C=CCCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCCC/C=C/C=CCCCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/fC18H31O2/q-1
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
AuxInfo	1/1/N:6,10,14,15,11,7,3,1,2,4,8,12,16,18,17,13,9,5,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16s17;s5;d5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;-4,-8.6603,0;2.5,6.0622,0;0,1.7321,0;-.5,-2.5981,0;-3.5,-7.7942,0;2,5.1962,0;.5,2.5981,0;-1,-3.4641,0;-3,-6.9282,0;1.5,4.3301,0;1,3.4641,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-2,-5.1962,0;-3.5,-9.5263,0;-5,-8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.567,-5.4462,0;-2.433,-4.9462,0;
Duplicates	ChEBI17539;ChEBI38393;ChEBI194440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17539.sdf