CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194460 (107679)

Formula C₁₈H₂₉O₄

MW 309.42

InChIKey WUMXVBSMANMBJK-APEPAYSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.0359

PSA 74.6

MR 90.8256

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.48081

PM7_Total_Energy_ev -3786.04957

PM7_Electronic_Energy_ev -25268.63989

PM7_Dipole_Debye 34.6017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.669

PM7_LUMO_Energy_ev 1.962

PM7_COSMO_Area_square_ang 404.06

PM7_COSMO_Volue_cubic_ang 422.56

PM7_Electron_Affinity_ev -1.962

PM7_Ionization_Energy_ev 4.669

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -1.3535

PM7_Electronigativity_ev 1.3535

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 0.2762723948122455

OPENEYE_Name (6~{E},8~{Z})-18-hydroxy-5-oxo-octadeca-6,8-dienoate

SMILES C(=CC(=O)CCCC(=O)[O-])C=CCCCCCCCCCO

Canonical_SMILES OCCCCCCCCC/C=CC=CC(=O)CCCC(=O)O

InChI 1/C18H30O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,19H,1-5,7,9,11-12,14-16H2,(H,21,22)/p-1/fC18H29O4/q-1

InChI_3D 1S/C18H30O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,19H,1-5,7,9,11-12,14-16H2,(H,21,22)/b8-6-,13-10+

AuxInfo 1/1/N:12,10,13,7,14,4,15,3,16,1,17,11,2,8,9,18,5,6,22,20,19,21/E:(21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;s4;s5;s6;s7;s8s9;s10;s12;s13;s14;s15;s16;s17;s6;d5;d6;s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-2,-5.1962,0;-.5,2.5981,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,3.4641,0;-1,-3.4641,0;-1.5,4.3301,0;-2,5.1962,0;-2.5,6.0622,0;-3,6.9282,0;-3.5,7.7942,0;-4,8.6603,0;-4.5,9.5263,0;-1.5,-6.0622,0;1,-1.7321,0;-3,-5.1962,0;-5,10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-.933,2.3481,0;-.067,2.8481,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,3.2141,0;-.567,3.7141,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.933,9.2763,0;-4.067,9.7763,0;-5.5,10.3923,0;

Duplicates ChEBI194460

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194460.sdf

Formula	C₁₈H₂₉O₄
MW	309.42
InChIKey	WUMXVBSMANMBJK-APEPAYSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.0359
PSA	74.6
MR	90.8256
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.48081
PM7_Total_Energy_ev	-3786.04957
PM7_Electronic_Energy_ev	-25268.63989
PM7_Dipole_Debye	34.6017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.669
PM7_LUMO_Energy_ev	1.962
PM7_COSMO_Area_square_ang	404.06
PM7_COSMO_Volue_cubic_ang	422.56
PM7_Electron_Affinity_ev	-1.962
PM7_Ionization_Energy_ev	4.669
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-1.3535
PM7_Electronigativity_ev	1.3535
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	0.2762723948122455
OPENEYE_Name	(6~{E},8~{Z})-18-hydroxy-5-oxo-octadeca-6,8-dienoate
SMILES	C(=CC(=O)CCCC(=O)[O-])C=CCCCCCCCCCO
Canonical_SMILES	OCCCCCCCCC/C=CC=CC(=O)CCCC(=O)O
InChI	1/C18H30O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,19H,1-5,7,9,11-12,14-16H2,(H,21,22)/p-1/fC18H29O4/q-1
InChI_3D	1S/C18H30O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,19H,1-5,7,9,11-12,14-16H2,(H,21,22)/b8-6-,13-10+
AuxInfo	1/1/N:12,10,13,7,14,4,15,3,16,1,17,11,2,8,9,18,5,6,22,20,19,21/E:(21,22)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;s4;s5;s6;s7;s8s9;s10;s12;s13;s14;s15;s16;s17;s6;d5;d6;s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-2,-5.1962,0;-.5,2.5981,0;-.5,-2.5981,0;-1.5,-4.3301,0;-1,3.4641,0;-1,-3.4641,0;-1.5,4.3301,0;-2,5.1962,0;-2.5,6.0622,0;-3,6.9282,0;-3.5,7.7942,0;-4,8.6603,0;-4.5,9.5263,0;-1.5,-6.0622,0;1,-1.7321,0;-3,-5.1962,0;-5,10.3923,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-.933,2.3481,0;-.067,2.8481,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,3.2141,0;-.567,3.7141,0;-.567,-3.7141,0;-1.433,-3.2141,0;-1.933,4.0801,0;-1.067,4.5801,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.933,9.2763,0;-4.067,9.7763,0;-5.5,10.3923,0;
Duplicates	ChEBI194460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194460.sdf