CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190376 (104437)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey JQQIWBPHESZYNN-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.1982

PSA 66.76

MR 60.9228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.4689

PM7_Total_Energy_ev -2871.46985

PM7_Electronic_Energy_ev -16578.95858

PM7_Dipole_Debye 0.99328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 268.95

PM7_COSMO_Volue_cubic_ang 277.28

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.1765726237508716

OPENEYE_Name 5-(4-hydroxy-3-methoxy-phenyl)pentanoic acid

SMILES c1cc(c(cc1CCCCC(=O)O)OC)O

Canonical_SMILES COc1cc(CCCCC(=O)O)ccc1O

InChI 1/C12H16O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H16O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)

AuxInfo 1/1/N:8,11,12,9,10,1,2,3,4,5,6,7,14,13,15,16/E:(14,15)/F:8,11,12,9,10,1,2,3,4,5,6,7,14,15,13,16/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s10s11;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1925,-3.0088,0;-1.735,2.0001,0;6.0607,-1.51,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-2.1673,1.7489,0;6.4934,-1.7607,0;

Duplicates ChEBI190376

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190376.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	JQQIWBPHESZYNN-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.1982
PSA	66.76
MR	60.9228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.4689
PM7_Total_Energy_ev	-2871.46985
PM7_Electronic_Energy_ev	-16578.95858
PM7_Dipole_Debye	0.99328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	268.95
PM7_COSMO_Volue_cubic_ang	277.28
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.1765726237508716
OPENEYE_Name	5-(4-hydroxy-3-methoxy-phenyl)pentanoic acid
SMILES	c1cc(c(cc1CCCCC(=O)O)OC)O
Canonical_SMILES	COc1cc(CCCCC(=O)O)ccc1O
InChI	1/C12H16O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H16O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)
AuxInfo	1/1/N:8,11,12,9,10,1,2,3,4,5,6,7,14,13,15,16/E:(14,15)/F:8,11,12,9,10,1,2,3,4,5,6,7,14,15,13,16/rA:32nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s10s11;d7;s5;s7;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.194,-2.0088,0;.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1925,-3.0088,0;-1.735,2.0001,0;6.0607,-1.51,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;3.2128,-1.4389,0;3.714,-.5736,0;-2.1673,1.7489,0;6.4934,-1.7607,0;
Duplicates	ChEBI190376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190376.sdf