CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29055 (8568)

Formula C₉H₇O₅

MW 195.15

InChIKey LQQFFJFGLSKYIR-XJHDGLAVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.294

PSA 94.83

MR 47.0398

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.88492

PM7_Total_Energy_ev -2677.95892

PM7_Electronic_Energy_ev -13217.62316

PM7_Dipole_Debye 15.83196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.84

PM7_LUMO_Energy_ev 2.317

PM7_COSMO_Area_square_ang 211.17

PM7_COSMO_Volue_cubic_ang 214.46

PM7_Electron_Affinity_ev -2.317

PM7_Ionization_Energy_ev 4.84

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -1.2615

PM7_Electronigativity_ev 1.2615

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 0.22235325555400307

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-2-oxo-propanoate

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

Canonical_SMILES OC(=O)C(=O)Cc1ccc(c(c1)O)O

InChI 1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1/fC9H7O5/q-1

InChI_3D 1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,9,4,5,6,7,8,13,14,11,10,12/E:(13,14)/F:m/E:m/rA:21nCCCCCCCCCO-OOOOHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s13;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;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;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI29055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29055.sdf

Formula	C₉H₇O₅
MW	195.15
InChIKey	LQQFFJFGLSKYIR-XJHDGLAVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.294
PSA	94.83
MR	47.0398
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.88492
PM7_Total_Energy_ev	-2677.95892
PM7_Electronic_Energy_ev	-13217.62316
PM7_Dipole_Debye	15.83196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.84
PM7_LUMO_Energy_ev	2.317
PM7_COSMO_Area_square_ang	211.17
PM7_COSMO_Volue_cubic_ang	214.46
PM7_Electron_Affinity_ev	-2.317
PM7_Ionization_Energy_ev	4.84
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-1.2615
PM7_Electronigativity_ev	1.2615
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	0.22235325555400307
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-2-oxo-propanoate
SMILES	c1cc(c(cc1CC(=O)C(=O)[O-])O)O
Canonical_SMILES	OC(=O)C(=O)Cc1ccc(c(c1)O)O
InChI	1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1/fC9H7O5/q-1
InChI_3D	1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,9,4,5,6,7,8,13,14,11,10,12/E:(13,14)/F:m/E:m/rA:21nCCCCCCCCCO-OOOOHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s13;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;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;1.9834,.4289,0;1.4822,-.4364,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI29055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29055.sdf