CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193352_s0 (106701)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey CKZKUWLXOYONBS-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 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.4634

PSA 66.76

MR 60.0616

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.16544

PM7_Total_Energy_ev -2871.48783

PM7_Electronic_Energy_ev -17620.72409

PM7_Dipole_Debye 3.03846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 253.42

PM7_COSMO_Volue_cubic_ang 281.02

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.0524540469401185

OPENEYE_Name (4~{R})-4-hydroxy-5-(3-methoxyphenyl)pentanoic acid

SMILES c1cc(cc(c1)OC)CC(CCC(=O)O)O

Canonical_SMILES COc1cccc(c1)C[C@@H](CCC(=O)O)O

InChI 1/C12H16O4/c1-16-11-4-2-3-9(8-11)7-10(13)5-6-12(14)15/h2-4,8,10,13H,5-7H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H16O4/c1-16-11-4-2-3-9(8-11)7-10(13)5-6-12(14)15/h2-4,8,10,13H,5-7H2,1H3,(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:8,1,2,3,11,10,9,4,5,12,6,7,15,13,14,16/E:(14,15)/F:8,1,2,3,11,10,9,4,5,12,6,7,15,14,13,16/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s10;s9s11;d7;s7;s12;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.194,-2.0088,0;-.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;5.1925,-3.0088,0;6.0607,-1.51,0;3.0994,.3603,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;6.4934,-1.7607,0;2.85,.7937,0;

Duplicates ChEBI193352_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193352_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193352_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193352_s0.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	CKZKUWLXOYONBS-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	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.4634
PSA	66.76
MR	60.0616
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.16544
PM7_Total_Energy_ev	-2871.48783
PM7_Electronic_Energy_ev	-17620.72409
PM7_Dipole_Debye	3.03846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	253.42
PM7_COSMO_Volue_cubic_ang	281.02
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.0524540469401185
OPENEYE_Name	(4~{R})-4-hydroxy-5-(3-methoxyphenyl)pentanoic acid
SMILES	c1cc(cc(c1)OC)CC(CCC(=O)O)O
Canonical_SMILES	COc1cccc(c1)C[C@@H](CCC(=O)O)O
InChI	1/C12H16O4/c1-16-11-4-2-3-9(8-11)7-10(13)5-6-12(14)15/h2-4,8,10,13H,5-7H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H16O4/c1-16-11-4-2-3-9(8-11)7-10(13)5-6-12(14)15/h2-4,8,10,13H,5-7H2,1H3,(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:8,1,2,3,11,10,9,4,5,12,6,7,15,13,14,16/E:(14,15)/F:8,1,2,3,11,10,9,4,5,12,6,7,15,14,13,16/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s10;s9s11;d7;s7;s12;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.194,-2.0088,0;-.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;2.5981,-.505,0;5.1925,-3.0088,0;6.0607,-1.51,0;3.0994,.3603,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;6.4934,-1.7607,0;2.85,.7937,0;
Duplicates	ChEBI193352_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193352_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193352_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193352_s0.sdf