CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186322 (100864)

Formula C₁₁H₁₆O₃

MW 196.25

InChIKey LPCLISDRKJOFGY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.3328

PSA 54.37

MR 56.0148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.43396

PM7_Total_Energy_ev -2452.74721

PM7_Electronic_Energy_ev -13657.76568

PM7_Dipole_Debye 4.72784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.937

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 253.34

PM7_COSMO_Volue_cubic_ang 266.86

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 9.937

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 2.6814128111122586

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

SMILES C(=CCCC=CCCCC(=O)O)C=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)/f/h13H

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:3,8,4,7,9,2,11,1,10,5,6,12,13,14/E:(13,14)/F:3,8,4,7,9,2,11,1,10,5,6,12,14,13/rA:30nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3s7;s4;s6;s9s10;d5;d6;s6;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-.5,-.866,0;1,-3.4641,0;.5,-4.3301,0;-.5,.866,0;2.5,-7.7942,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;2,-6.9282,0;1.5,-6.0622,0;-1.5,.866,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;-.25,1.299,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;1.933,-5.8122,0;1.067,-6.3122,0;3.75,-8.2272,0;

Duplicates ChEBI186322

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186322.sdf

Formula	C₁₁H₁₆O₃
MW	196.25
InChIKey	LPCLISDRKJOFGY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.3328
PSA	54.37
MR	56.0148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.43396
PM7_Total_Energy_ev	-2452.74721
PM7_Electronic_Energy_ev	-13657.76568
PM7_Dipole_Debye	4.72784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.937
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	253.34
PM7_COSMO_Volue_cubic_ang	266.86
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	9.937
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	2.6814128111122586
OPENEYE_Name	(5~{Z},9~{E})-11-oxoundeca-5,9-dienoic acid
SMILES	C(=CCCC=CCCCC(=O)O)C=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)/f/h13H
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:3,8,4,7,9,2,11,1,10,5,6,12,13,14/E:(13,14)/F:3,8,4,7,9,2,11,1,10,5,6,12,14,13/rA:30nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;s2;s3s7;s4;s6;s9s10;d5;d6;s6;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-.5,-.866,0;1,-3.4641,0;.5,-4.3301,0;-.5,.866,0;2.5,-7.7942,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;2,-6.9282,0;1.5,-6.0622,0;-1.5,.866,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;-.25,1.299,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;1.933,-5.8122,0;1.067,-6.3122,0;3.75,-8.2272,0;
Duplicates	ChEBI186322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186322.sdf