CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193221 (106590)

Formula C₉H₈O₅

MW 196.16

InChIKey NBANOCCTBSTANC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.6681

PSA 83.83

MR 46.9233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.89143

PM7_Total_Energy_ev -2689.41521

PM7_Electronic_Energy_ev -13823.5939

PM7_Dipole_Debye 5.41977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 209.88

PM7_COSMO_Volue_cubic_ang 214.3

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -5.319

PM7_Electronigativity_ev 5.319

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 3.1838578663065498

OPENEYE_Name 2-(2-hydroxy-4-methoxy-phenyl)-2-oxo-acetic acid

SMILES c1cc(cc(c1C(=O)C(=O)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)C(=O)C(=O)O

InChI 1/C9H8O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H8O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)

AuxInfo 1/1/N:9,2,1,3,5,4,6,7,8,12,10,11,13,14/E:(12,13)/F:9,2,1,3,5,4,6,7,8,12,10,13,11,14/rA:22nCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;;d7;d8;s6;s8;s5s9;s1;s2;s3;s9;s9;s9;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-1.7379,3.0001,0;-2.5966,.4976,0;0,3.0104,0;-3.467,1.995,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;-3.8993,1.7438,0;

Duplicates ChEBI193221

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193221.sdf

Formula	C₉H₈O₅
MW	196.16
InChIKey	NBANOCCTBSTANC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.6681
PSA	83.83
MR	46.9233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.89143
PM7_Total_Energy_ev	-2689.41521
PM7_Electronic_Energy_ev	-13823.5939
PM7_Dipole_Debye	5.41977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	209.88
PM7_COSMO_Volue_cubic_ang	214.3
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-5.319
PM7_Electronigativity_ev	5.319
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	3.1838578663065498
OPENEYE_Name	2-(2-hydroxy-4-methoxy-phenyl)-2-oxo-acetic acid
SMILES	c1cc(cc(c1C(=O)C(=O)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)C(=O)C(=O)O
InChI	1/C9H8O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H8O5/c1-14-5-2-3-6(7(10)4-5)8(11)9(12)13/h2-4,10H,1H3,(H,12,13)
AuxInfo	1/1/N:9,2,1,3,5,4,6,7,8,12,10,11,13,14/E:(12,13)/F:9,2,1,3,5,4,6,7,8,12,10,13,11,14/rA:22nCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;s7;;d7;d8;s6;s8;s5s9;s1;s2;s3;s9;s9;s9;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;1.7313,-1.0038,0;-1.7379,3.0001,0;-2.5966,.4976,0;0,3.0104,0;-3.467,1.995,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-.433,3.2604,0;-3.8993,1.7438,0;
Duplicates	ChEBI193221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193221.sdf