CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186233_s0 (100781)

Formula C₁₃H₂₄O₃

MW 228.33

InChIKey KBMNVOKQUUZFOO-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.3928

PSA 46.53

MR 66.9878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.01723

PM7_Total_Energy_ev -2807.37768

PM7_Electronic_Energy_ev -18743.19168

PM7_Dipole_Debye 3.03196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev 0.905

PM7_COSMO_Area_square_ang 292.34

PM7_COSMO_Volue_cubic_ang 326.3

PM7_Electron_Affinity_ev -0.905

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 10.493

PM7_Global_Hardness_ev 5.2465

PM7_Global_Softness_ev 0.1906032593157343

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -1.311625

PM7_Electrophilicity_ev 1.7963044172305347

OPENEYE_Name (~{E},7~{S})-7-methoxydodec-4-enoic acid

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

Canonical_SMILES CCCCC[C@@H](C/C=C/CCC(=O)O)OC

InChI 1/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/b7-5+/t12-/m0/s1

AuxInfo 1/1/N:4,5,9,10,1,11,2,6,12,7,8,13,3,14,15,16/E:(14,15)/F:4,5,9,10,1,11,2,6,12,7,8,13,3,15,14,16/rA:40cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s9;s10;s11;s7s12;d3;s3;s5s13;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;-.5,-.866,0;-1.5,2.5981,0;-7.5,-.866,0;-2.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-7.5,-.366,0;-7.5,-1.366,0;-8,-.866,0;-2,-2.866,0;-3,-2.866,0;-2.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-2.75,3.0311,0;

Duplicates ChEBI186233_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186233_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186233_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186233_s0.sdf

Formula	C₁₃H₂₄O₃
MW	228.33
InChIKey	KBMNVOKQUUZFOO-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.3928
PSA	46.53
MR	66.9878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.01723
PM7_Total_Energy_ev	-2807.37768
PM7_Electronic_Energy_ev	-18743.19168
PM7_Dipole_Debye	3.03196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	0.905
PM7_COSMO_Area_square_ang	292.34
PM7_COSMO_Volue_cubic_ang	326.3
PM7_Electron_Affinity_ev	-0.905
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	10.493
PM7_Global_Hardness_ev	5.2465
PM7_Global_Softness_ev	0.1906032593157343
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-1.311625
PM7_Electrophilicity_ev	1.7963044172305347
OPENEYE_Name	(~{E},7~{S})-7-methoxydodec-4-enoic acid
SMILES	C(=CCC(CCCCC)OC)CCC(=O)O
Canonical_SMILES	CCCCC[C@@H](C/C=C/CCC(=O)O)OC
InChI	1/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/b7-5+/t12-/m0/s1
AuxInfo	1/1/N:4,5,9,10,1,11,2,6,12,7,8,13,3,14,15,16/E:(14,15)/F:4,5,9,10,1,11,2,6,12,7,8,13,3,15,14,16/rA:40cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s4;s9;s10;s11;s7s12;d3;s3;s5s13;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;-.5,-.866,0;-1.5,2.5981,0;-7.5,-.866,0;-2.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1,3.4641,0;-2.5,2.5981,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-7.5,-.366,0;-7.5,-1.366,0;-8,-.866,0;-2,-2.866,0;-3,-2.866,0;-2.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-.567,1.9821,0;-1.433,1.4821,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-2.75,3.0311,0;
Duplicates	ChEBI186233_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186233_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186233_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186233_s0.sdf