CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186808_t1 (101296)

Formula C₁₁H₁₅O₃

MW 195.24

InChIKey LPCLISDRKJOFGY-GPGOJOJONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 11

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 0

XLogP3 0

XLogP 1.81

logP 2.3328

PSA 54.37

MR 56.0148

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.00595

PM7_Total_Energy_ev -2440.73998

PM7_Electronic_Energy_ev -14089.79295

PM7_Dipole_Debye 11.11262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.655

PM7_LUMO_Energy_ev 3.139

PM7_COSMO_Area_square_ang 230.42

PM7_COSMO_Volue_cubic_ang 259.36

PM7_Electron_Affinity_ev -3.139

PM7_Ionization_Energy_ev 4.655

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -0.758

PM7_Electronigativity_ev 0.758

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 0.07371875801898897

OPENEYE_Name (5~{Z},9~{E})-11-oxoundeca-5,9-dienoate

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

Canonical_SMILES O=C/C=C/CC/C=CCCCC(=O)O

InChI 1/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3,6,8,10H,2,4-5,7,9H2,(H,13,14)/p-1/fC11H15O3/q-1

InChI_3D 1S/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3,6,8,10H,2,4-5,7,9H2,(H,13,14)/b3-1-,8-6+

AuxInfo 1/1/N:2,7,4,1,9,3,11,8,10,5,6,12,13,14/E:(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:;s1;w2;;;s1s2;w3s5;s4;s6;s9s10;d5;d6;s6;s1;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;-2,0,0;1,0,0;-2.5,.866,0;2.5,.866,0;-6.5,.866,0;-1,0,0;1.5,.866,0;-3.5,.866,0;-5.5,.866,0;-4.5,.866,0;3,0,0;-7,1.7321,0;-7,0,0;0,-.5,0;0,.5,0;-2.25,-.433,0;1.25,-.433,0;-2.25,1.299,0;2.75,1.299,0;-1,-.5,0;-1,.5,0;1.25,1.299,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-4.5,.366,0;-4.5,1.366,0;

Duplicates ChEBI186808_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t1.sdf

Formula	C₁₁H₁₅O₃
MW	195.24
InChIKey	LPCLISDRKJOFGY-GPGOJOJONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	11
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	0
XLogP3	0
XLogP	1.81
logP	2.3328
PSA	54.37
MR	56.0148
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.00595
PM7_Total_Energy_ev	-2440.73998
PM7_Electronic_Energy_ev	-14089.79295
PM7_Dipole_Debye	11.11262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.655
PM7_LUMO_Energy_ev	3.139
PM7_COSMO_Area_square_ang	230.42
PM7_COSMO_Volue_cubic_ang	259.36
PM7_Electron_Affinity_ev	-3.139
PM7_Ionization_Energy_ev	4.655
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-0.758
PM7_Electronigativity_ev	0.758
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	0.07371875801898897
OPENEYE_Name	(5~{Z},9~{E})-11-oxoundeca-5,9-dienoate
SMILES	C(C=CC=O)CC=CCCCC(=O)[O-]
Canonical_SMILES	O=C/C=C/CC/C=CCCCC(=O)O
InChI	1/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3,6,8,10H,2,4-5,7,9H2,(H,13,14)/p-1/fC11H15O3/q-1
InChI_3D	1S/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3,6,8,10H,2,4-5,7,9H2,(H,13,14)/b3-1-,8-6+
AuxInfo	1/1/N:2,7,4,1,9,3,11,8,10,5,6,12,13,14/E:(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:;s1;w2;;;s1s2;w3s5;s4;s6;s9s10;d5;d6;s6;s1;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;-2,0,0;1,0,0;-2.5,.866,0;2.5,.866,0;-6.5,.866,0;-1,0,0;1.5,.866,0;-3.5,.866,0;-5.5,.866,0;-4.5,.866,0;3,0,0;-7,1.7321,0;-7,0,0;0,-.5,0;0,.5,0;-2.25,-.433,0;1.25,-.433,0;-2.25,1.299,0;2.75,1.299,0;-1,-.5,0;-1,.5,0;1.25,1.299,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-4.5,.366,0;-4.5,1.366,0;
Duplicates	ChEBI186808_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t1.sdf