CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16169 (5440)

Formula C₈H₇O₄

MW 167.14

InChIKey IGMNYECMUMZDDF-NECGXGTRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.7249

PSA 77.76

MR 42.0328

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.20725

PM7_Total_Energy_ev -2260.70184

PM7_Electronic_Energy_ev -10856.55944

PM7_Dipole_Debye 9.53077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.079

PM7_LUMO_Energy_ev 3.078

PM7_COSMO_Area_square_ang 181.49

PM7_COSMO_Volue_cubic_ang 183.98

PM7_Electron_Affinity_ev -3.078

PM7_Ionization_Energy_ev 5.079

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -1.0005

PM7_Electronigativity_ev 1.0005

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 0.12271671570430305

OPENEYE_Name 2-(2,5-dihydroxyphenyl)acetate

SMILES c1cc(c(cc1O)CC(=O)[O-])O

Canonical_SMILES OC(=O)Cc1cc(O)ccc1O

InChI 1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1

InChI_3D 1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,11,12,9,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;2.6054,3.4976,0;3.467,1.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI16169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16169.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	IGMNYECMUMZDDF-NECGXGTRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.7249
PSA	77.76
MR	42.0328
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.20725
PM7_Total_Energy_ev	-2260.70184
PM7_Electronic_Energy_ev	-10856.55944
PM7_Dipole_Debye	9.53077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.079
PM7_LUMO_Energy_ev	3.078
PM7_COSMO_Area_square_ang	181.49
PM7_COSMO_Volue_cubic_ang	183.98
PM7_Electron_Affinity_ev	-3.078
PM7_Ionization_Energy_ev	5.079
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-1.0005
PM7_Electronigativity_ev	1.0005
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	0.12271671570430305
OPENEYE_Name	2-(2,5-dihydroxyphenyl)acetate
SMILES	c1cc(c(cc1O)CC(=O)[O-])O
Canonical_SMILES	OC(=O)Cc1cc(O)ccc1O
InChI	1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,11,12,9,10/E:(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;2.6054,3.4976,0;3.467,1.995,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI16169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16169.sdf