CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189559 (103759)

Formula C₈H₇O₄

MW 167.14

InChIKey IOVOJJDSFSXJQN-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 -193.90692

PM7_Total_Energy_ev -2260.45845

PM7_Electronic_Energy_ev -10626.85534

PM7_Dipole_Debye 12.44916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.786

PM7_LUMO_Energy_ev 3.191

PM7_COSMO_Area_square_ang 187.28

PM7_COSMO_Volue_cubic_ang 187.55

PM7_Electron_Affinity_ev -3.191

PM7_Ionization_Energy_ev 4.786

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -0.7975

PM7_Electronigativity_ev 0.7975

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 0.07973000501441645

OPENEYE_Name 2-(3,5-dihydroxyphenyl)acetate

SMILES c1c(cc(cc1O)O)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1cc(O)cc(c1)O

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

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

AuxInfo 1/1/N:1,2,8,3,4,5,6,7,11,12,9,10/E:(1,2)(6,7)(9,10)(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI189559

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189559.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189559.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189559.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	IOVOJJDSFSXJQN-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	-193.90692
PM7_Total_Energy_ev	-2260.45845
PM7_Electronic_Energy_ev	-10626.85534
PM7_Dipole_Debye	12.44916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.786
PM7_LUMO_Energy_ev	3.191
PM7_COSMO_Area_square_ang	187.28
PM7_COSMO_Volue_cubic_ang	187.55
PM7_Electron_Affinity_ev	-3.191
PM7_Ionization_Energy_ev	4.786
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-0.7975
PM7_Electronigativity_ev	0.7975
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	0.07973000501441645
OPENEYE_Name	2-(3,5-dihydroxyphenyl)acetate
SMILES	c1c(cc(cc1O)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cc(O)cc(c1)O
InChI	1/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
AuxInfo	1/1/N:1,2,8,3,4,5,6,7,11,12,9,10/E:(1,2)(6,7)(9,10)(11,12)/F:m/E:m/rA:19nCCCCCCCCO-OOOHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4648,-.0063,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI189559
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189559.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189559.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189559.sdf