CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186808_t0 (101295)

Formula C₁₁H₁₆O₃

MW 196.25

InChIKey KPKKCUVOGCYKCP-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 -120.76042

PM7_Total_Energy_ev -2452.78561

PM7_Electronic_Energy_ev -14703.87745

PM7_Dipole_Debye 4.03205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.796

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 225.87

PM7_COSMO_Volue_cubic_ang 258.03

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.796

PM7_Energy_Gap_ev 9.969

PM7_Global_Hardness_ev 4.9845

PM7_Global_Softness_ev 0.20062192797672784

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.246125

PM7_Electrophilicity_ev 2.322252206841208

OPENEYE_Name (5~{Z},8~{Z})-11-oxoundeca-5,8-dienoic acid

SMILES C(=CCC=O)CC=CCCCC(=O)O

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

InChI 1/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3-4,6,10H,2,5,7-9H2,(H,13,14)/f/h13H

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

AuxInfo 1/1/N:2,7,4,1,9,3,11,8,10,5,6,12,13,14/E:(13,14)/F:2,7,4,1,9,3,11,8,10,5,6,12,14,13/rA:30nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s5;s4;s6;s9s10;d5;d6;s6;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-2.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;0,-3.4641,0;-2,6.9282,0;-3.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.75,6.4952,0;

Duplicates ChEBI186808_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t0.sdf

Formula	C₁₁H₁₆O₃
MW	196.25
InChIKey	KPKKCUVOGCYKCP-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	-120.76042
PM7_Total_Energy_ev	-2452.78561
PM7_Electronic_Energy_ev	-14703.87745
PM7_Dipole_Debye	4.03205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.796
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	225.87
PM7_COSMO_Volue_cubic_ang	258.03
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.796
PM7_Energy_Gap_ev	9.969
PM7_Global_Hardness_ev	4.9845
PM7_Global_Softness_ev	0.20062192797672784
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.246125
PM7_Electrophilicity_ev	2.322252206841208
OPENEYE_Name	(5~{Z},8~{Z})-11-oxoundeca-5,8-dienoic acid
SMILES	C(=CCC=O)CC=CCCCC(=O)O
Canonical_SMILES	O=CC/C=CC/C=CCCCC(=O)O
InChI	1/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3-4,6,10H,2,5,7-9H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H16O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1,3-4,6,10H,2,5,7-9H2,(H,13,14)/b3-1-,6-4-
AuxInfo	1/1/N:2,7,4,1,9,3,11,8,10,5,6,12,13,14/E:(13,14)/F:2,7,4,1,9,3,11,8,10,5,6,12,14,13/rA:30nCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s5;s4;s6;s9s10;d5;d6;s6;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-2.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2,5.1962,0;-1.5,4.3301,0;0,-3.4641,0;-2,6.9282,0;-3.5,6.0622,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.75,6.4952,0;
Duplicates	ChEBI186808_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186808_t0.sdf