CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194452 (107673)

Formula C₁₈H₂₉O₃

MW 293.43

InChIKey YVWMHFYOIJMUMN-XDFQURPDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.0635

PSA 54.37

MR 89.6638

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.15731

PM7_Total_Energy_ev -3490.85174

PM7_Electronic_Energy_ev -23288.20336

PM7_Dipole_Debye 36.53832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.541

PM7_LUMO_Energy_ev 1.469

PM7_COSMO_Area_square_ang 398.21

PM7_COSMO_Volue_cubic_ang 411.48

PM7_Electron_Affinity_ev -1.469

PM7_Ionization_Energy_ev 4.541

PM7_Energy_Gap_ev 6.01

PM7_Global_Hardness_ev 3.005

PM7_Global_Softness_ev 0.33277870216306155

PM7_Chemical_Potential_ev -1.536

PM7_Electronigativity_ev 1.536

PM7_Back_Donation_Energy_ev -0.75125

PM7_Electrophilicity_ev 0.39256173044925124

OPENEYE_Name (6~{E},8~{Z})-5-oxooctadeca-6,8-dienoate

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

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

InChI 1/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/p-1/fC18H29O3/q-1

InChI_3D 1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+

AuxInfo 1/1/N:7,11,14,16,18,17,15,12,8,4,3,1,13,2,9,10,5,6,20,19,21/E:(20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s4;s5;s6;s7;s8;s9s10;s11;s12;s14;s15;s16s17;s6;d5;d6;s1;s2;s3;s4;s7;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;-1.5,.866,0;0,-1.7321,0;-2,-5.1962,0;-6,8.6603,0;-2,1.7321,0;-.5,-2.5981,0;-1.5,-4.3301,0;-5.5,7.7942,0;-2.5,2.5981,0;-1,-3.4641,0;-5,6.9282,0;-3,3.4641,0;-4.5,6.0622,0;-3.5,4.3301,0;-4,5.1962,0;-1.5,-6.0622,0;1,-1.7321,0;-3,-5.1962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-5.567,8.9103,0;-6.433,8.4103,0;-6.25,9.0933,0;-1.567,1.9821,0;-2.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-5.933,7.5442,0;-5.067,8.0442,0;-2.067,2.8481,0;-2.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.933,5.8122,0;-4.067,6.3122,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.433,4.9462,0;-3.567,5.4462,0;

Duplicates ChEBI194452

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194452.sdf

Formula	C₁₈H₂₉O₃
MW	293.43
InChIKey	YVWMHFYOIJMUMN-XDFQURPDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.0635
PSA	54.37
MR	89.6638
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.15731
PM7_Total_Energy_ev	-3490.85174
PM7_Electronic_Energy_ev	-23288.20336
PM7_Dipole_Debye	36.53832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.541
PM7_LUMO_Energy_ev	1.469
PM7_COSMO_Area_square_ang	398.21
PM7_COSMO_Volue_cubic_ang	411.48
PM7_Electron_Affinity_ev	-1.469
PM7_Ionization_Energy_ev	4.541
PM7_Energy_Gap_ev	6.01
PM7_Global_Hardness_ev	3.005
PM7_Global_Softness_ev	0.33277870216306155
PM7_Chemical_Potential_ev	-1.536
PM7_Electronigativity_ev	1.536
PM7_Back_Donation_Energy_ev	-0.75125
PM7_Electrophilicity_ev	0.39256173044925124
OPENEYE_Name	(6~{E},8~{Z})-5-oxooctadeca-6,8-dienoate
SMILES	C(=CC(=O)CCCC(=O)[O-])C=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CC=CC(=O)CCCC(=O)O
InChI	1/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/p-1/fC18H29O3/q-1
InChI_3D	1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+
AuxInfo	1/1/N:7,11,14,16,18,17,15,12,8,4,3,1,13,2,9,10,5,6,20,19,21/E:(20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;s4;s5;s6;s7;s8;s9s10;s11;s12;s14;s15;s16s17;s6;d5;d6;s1;s2;s3;s4;s7;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;-1.5,.866,0;0,-1.7321,0;-2,-5.1962,0;-6,8.6603,0;-2,1.7321,0;-.5,-2.5981,0;-1.5,-4.3301,0;-5.5,7.7942,0;-2.5,2.5981,0;-1,-3.4641,0;-5,6.9282,0;-3,3.4641,0;-4.5,6.0622,0;-3.5,4.3301,0;-4,5.1962,0;-1.5,-6.0622,0;1,-1.7321,0;-3,-5.1962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-5.567,8.9103,0;-6.433,8.4103,0;-6.25,9.0933,0;-1.567,1.9821,0;-2.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-5.933,7.5442,0;-5.067,8.0442,0;-2.067,2.8481,0;-2.933,2.3481,0;-.567,-3.7141,0;-1.433,-3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.933,5.8122,0;-4.067,6.3122,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.433,4.9462,0;-3.567,5.4462,0;
Duplicates	ChEBI194452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194452.sdf