CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195231 (108397)

Formula C₁₀H₉O₅

MW 209.18

InChIKey YGQHQTMRZPHIBB-HFBUZRPLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.597

PSA 83.83

MR 51.5088

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.65878

PM7_Total_Energy_ev -2827.46249

PM7_Electronic_Energy_ev -14917.19986

PM7_Dipole_Debye 16.58384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.788

PM7_LUMO_Energy_ev 2.462

PM7_COSMO_Area_square_ang 229.54

PM7_COSMO_Volue_cubic_ang 237.51

PM7_Electron_Affinity_ev -2.462

PM7_Ionization_Energy_ev 4.788

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -1.163

PM7_Electronigativity_ev 1.163

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 0.18656124137931035

OPENEYE_Name 3-(4-hydroxy-3-methoxy-phenyl)-2-oxo-propanoate

SMILES c1cc(c(cc1CC(=O)C(=O)[O-])OC)O

Canonical_SMILES COc1cc(ccc1O)CC(=O)C(=O)O

InChI 1/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1/fC10H9O5/q-1

InChI_3D 1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

AuxInfo 1/1/N:9,1,2,10,3,4,5,7,6,8,14,12,11,13,15/E:(13,14)/F:m/E:m/rA:24nCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4s7;s8;d7;d8;s5;s6s9;s1;s2;s3;s9;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;.866,3.5104,0;1.7328,-.0038,0;3.4619,-2.0063,0;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;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;-2.1673,1.7489,0;

Duplicates ChEBI195231

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195231.sdf

Formula	C₁₀H₉O₅
MW	209.18
InChIKey	YGQHQTMRZPHIBB-HFBUZRPLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.597
PSA	83.83
MR	51.5088
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.65878
PM7_Total_Energy_ev	-2827.46249
PM7_Electronic_Energy_ev	-14917.19986
PM7_Dipole_Debye	16.58384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.788
PM7_LUMO_Energy_ev	2.462
PM7_COSMO_Area_square_ang	229.54
PM7_COSMO_Volue_cubic_ang	237.51
PM7_Electron_Affinity_ev	-2.462
PM7_Ionization_Energy_ev	4.788
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-1.163
PM7_Electronigativity_ev	1.163
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	0.18656124137931035
OPENEYE_Name	3-(4-hydroxy-3-methoxy-phenyl)-2-oxo-propanoate
SMILES	c1cc(c(cc1CC(=O)C(=O)[O-])OC)O
Canonical_SMILES	COc1cc(ccc1O)CC(=O)C(=O)O
InChI	1/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1/fC10H9O5/q-1
InChI_3D	1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)
AuxInfo	1/1/N:9,1,2,10,3,4,5,7,6,8,14,12,11,13,15/E:(13,14)/F:m/E:m/rA:24nCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4s7;s8;d7;d8;s5;s6s9;s1;s2;s3;s9;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;2.5966,-1.505,0;.866,3.5104,0;1.7328,-.0038,0;3.4619,-2.0063,0;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;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;-2.1673,1.7489,0;
Duplicates	ChEBI195231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195231.sdf