CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193990 (107330)

Formula C₁₀H₁₂O₄

MW 196.2

InChIKey FFPAFDDLAGTGPQ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.3309

PSA 55.76

MR 50.9708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.09818

PM7_Total_Energy_ev -2571.26462

PM7_Electronic_Energy_ev -13967.34311

PM7_Dipole_Debye 3.03393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 229.52

PM7_COSMO_Volue_cubic_ang 235.03

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.183768868980963

OPENEYE_Name 2-(3,5-dimethoxyphenyl)acetic acid

SMILES c1c(cc(cc1OC)OC)CC(=O)O

Canonical_SMILES COc1cc(CC(=O)O)cc(c1)OC

InChI 1/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,10,3,4,5,6,7,11,12,13,14/E:(1,2)(3,4)(8,9)(11,12)(13,14)/F:8,9,1,2,10,3,4,5,6,7,12,11,13,14/E:(1,2)(3,4)(8,9)(13,14)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s7;d7;s7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;1.7313,-1.0038,0;-.866,3.5104,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.0293,-1.7556,0;

Duplicates ChEBI193990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193990.sdf

Formula	C₁₀H₁₂O₄
MW	196.2
InChIKey	FFPAFDDLAGTGPQ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.3309
PSA	55.76
MR	50.9708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.09818
PM7_Total_Energy_ev	-2571.26462
PM7_Electronic_Energy_ev	-13967.34311
PM7_Dipole_Debye	3.03393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	229.52
PM7_COSMO_Volue_cubic_ang	235.03
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.183768868980963
OPENEYE_Name	2-(3,5-dimethoxyphenyl)acetic acid
SMILES	c1c(cc(cc1OC)OC)CC(=O)O
Canonical_SMILES	COc1cc(CC(=O)O)cc(c1)OC
InChI	1/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O4/c1-13-8-3-7(5-10(11)12)4-9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,10,3,4,5,6,7,11,12,13,14/E:(1,2)(3,4)(8,9)(11,12)(13,14)/F:8,9,1,2,10,3,4,5,6,7,12,11,13,14/E:(1,2)(3,4)(8,9)(13,14)/rA:26nCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s7;d7;s7;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;1.7313,-1.0038,0;-.866,3.5104,0;-1.7328,-.0038,0;-3.4648,-.0063,0;-2.5966,-1.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.0293,-1.7556,0;
Duplicates	ChEBI193990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193990.sdf