CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194450 (107671)

Formula C₁₈H₃₁O₂

MW 279.44

InChIKey UQQPKQIHIFHHKO-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 6.17

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.62845

PM7_Total_Energy_ev -3222.56726

PM7_Electronic_Energy_ev -24117.37415

PM7_Dipole_Debye 9.38155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.462

PM7_LUMO_Energy_ev 3.695

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 408.6

PM7_Electron_Affinity_ev -3.695

PM7_Ionization_Energy_ev 4.462

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -0.3835

PM7_Electronigativity_ev 0.3835

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 0.018030188794900086

OPENEYE_Name (5~{Z},8~{Z})-octadeca-5,8-dienoate

SMILES C(=CCCCC(=O)[O-])CC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CC/C=CCCCC(=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/h10-11,13-14H,2-9,12,15-17H2,1H3,(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/h10-11,13-14H,2-9,12,15-17H2,1H3,(H,19,20)/b11-10-,14-13-

AuxInfo 1/1/N:6,11,14,16,18,17,15,13,9,4,2,7,1,3,8,12,10,5,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s10;s9;s11;s13;s14;s15;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1.5,-4.3301,0;-5,10.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1,-3.4641,0;-4.5,9.5263,0;.5,-2.5981,0;-1.5,4.3301,0;-4,8.6603,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;2.5,-4.3301,0;1,-5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.567,-3.7141,0;1.433,-3.2141,0;-4.067,9.7763,0;-4.933,9.2763,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;

Duplicates ChEBI194450

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194450.sdf

Formula	C₁₈H₃₁O₂
MW	279.44
InChIKey	UQQPKQIHIFHHKO-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	6.17
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.62845
PM7_Total_Energy_ev	-3222.56726
PM7_Electronic_Energy_ev	-24117.37415
PM7_Dipole_Debye	9.38155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.462
PM7_LUMO_Energy_ev	3.695
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	408.6
PM7_Electron_Affinity_ev	-3.695
PM7_Ionization_Energy_ev	4.462
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-0.3835
PM7_Electronigativity_ev	0.3835
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	0.018030188794900086
OPENEYE_Name	(5~{Z},8~{Z})-octadeca-5,8-dienoate
SMILES	C(=CCCCC(=O)[O-])CC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CC/C=CCCCC(=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/h10-11,13-14H,2-9,12,15-17H2,1H3,(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/h10-11,13-14H,2-9,12,15-17H2,1H3,(H,19,20)/b11-10-,14-13-
AuxInfo	1/1/N:6,11,14,16,18,17,15,13,9,4,2,7,1,3,8,12,10,5,19,20/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8s10;s9;s11;s13;s14;s15;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1.5,-4.3301,0;-5,10.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1,-3.4641,0;-4.5,9.5263,0;.5,-2.5981,0;-1.5,4.3301,0;-4,8.6603,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;2.5,-4.3301,0;1,-5.1962,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.567,-3.7141,0;1.433,-3.2141,0;-4.067,9.7763,0;-4.933,9.2763,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;
Duplicates	ChEBI194450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194450.sdf