CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19891 (7176)

Formula C₉H₈O₅

MW 196.16

InChIKey LQQFFJFGLSKYIR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP 0.294

PSA 94.83

MR 47.0398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.93721

PM7_Total_Energy_ev -2689.5102

PM7_Electronic_Energy_ev -13484.47539

PM7_Dipole_Debye 2.27184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 213.48

PM7_COSMO_Volue_cubic_ang 216.63

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.0609232005936184

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid

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)/f/h13H

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:1,2,3,9,4,5,6,7,8,12,13,10,11,14/E:(13,14)/F:1,2,3,9,4,5,6,7,8,12,13,10,14,11/rA:22nCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;d7;d8;s5;s6;s8;s1;s2;s3;s9;s9;s12;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;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4619,-2.0063,0;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;3.4612,-2.5063,0;

Duplicates ChEBI19891

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19891.sdf

Formula	C₉H₈O₅
MW	196.16
InChIKey	LQQFFJFGLSKYIR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	0.294
PSA	94.83
MR	47.0398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.93721
PM7_Total_Energy_ev	-2689.5102
PM7_Electronic_Energy_ev	-13484.47539
PM7_Dipole_Debye	2.27184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	213.48
PM7_COSMO_Volue_cubic_ang	216.63
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.0609232005936184
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-2-oxo-propanoic acid
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)/f/h13H
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:1,2,3,9,4,5,6,7,8,12,13,10,11,14/E:(13,14)/F:1,2,3,9,4,5,6,7,8,12,13,10,14,11/rA:22nCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s4s7;d7;d8;s5;s6;s8;s1;s2;s3;s9;s9;s12;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;3.4648,-.0063,0;1.7299,-2.0038,0;-1.735,2.0001,0;0,3.0104,0;3.4619,-2.0063,0;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;3.4612,-2.5063,0;
Duplicates	ChEBI19891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19891.sdf