CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190017 (104114)

Formula C₁₀H₁₂O₅

MW 212.2

InChIKey ZKDXHLFLKKWCBY-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.6509

PSA 75.99

MR 52.1326

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.65737

PM7_Total_Energy_ev -2866.09345

PM7_Electronic_Energy_ev -15613.89193

PM7_Dipole_Debye 5.16166

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 240.49

PM7_COSMO_Volue_cubic_ang 242.82

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.1810301748290932

OPENEYE_Name 2-[4-(hydroxymethyl)-3-methoxy-phenoxy]acetic acid

SMILES c1cc(cc(c1CO)OC)OCC(=O)O

Canonical_SMILES COc1cc(OCC(=O)O)ccc1CO

InChI 1/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,1,2,3,9,10,4,5,6,7,13,11,12,14,15/E:(12,13)/F:8,1,2,3,9,10,4,5,6,7,13,12,11,14,15/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;s7;d7;s7;s9;s6s8;s5s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4663,.9937,0;.866,3.5104,0;-1.735,2.0001,0;2.5995,.495,0;4.3316,.4925,0;3.4677,1.9937,0;-2.6025,2.4976,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.8489,.0616,0;2.3502,.9284,0;3.9011,2.2431,0;-3.0348,2.2463,0;

Duplicates ChEBI190017

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190017.sdf

Formula	C₁₀H₁₂O₅
MW	212.2
InChIKey	ZKDXHLFLKKWCBY-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.6509
PSA	75.99
MR	52.1326
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.65737
PM7_Total_Energy_ev	-2866.09345
PM7_Electronic_Energy_ev	-15613.89193
PM7_Dipole_Debye	5.16166
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	240.49
PM7_COSMO_Volue_cubic_ang	242.82
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.1810301748290932
OPENEYE_Name	2-[4-(hydroxymethyl)-3-methoxy-phenoxy]acetic acid
SMILES	c1cc(cc(c1CO)OC)OCC(=O)O
Canonical_SMILES	COc1cc(OCC(=O)O)ccc1CO
InChI	1/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H12O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-4,11H,5-6H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,1,2,3,9,10,4,5,6,7,13,11,12,14,15/E:(12,13)/F:8,1,2,3,9,10,4,5,6,7,13,12,11,14,15/rA:27nCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4;s7;d7;s7;s9;s6s8;s5s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4663,.9937,0;.866,3.5104,0;-1.735,2.0001,0;2.5995,.495,0;4.3316,.4925,0;3.4677,1.9937,0;-2.6025,2.4976,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.8489,.0616,0;2.3502,.9284,0;3.9011,2.2431,0;-3.0348,2.2463,0;
Duplicates	ChEBI190017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190017.sdf