CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17612 (6503)

Formula C₈H₇O₄

MW 167.14

InChIKey CFFZDZCDUFSOFZ-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 0.21

logP 0.7249

PSA 77.76

MR 42.0328

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.36854

PM7_Total_Energy_ev -2260.08734

PM7_Electronic_Energy_ev -10660.00303

PM7_Dipole_Debye 12.0573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.682

PM7_LUMO_Energy_ev 2.943

PM7_COSMO_Area_square_ang 187.32

PM7_COSMO_Volue_cubic_ang 188.82

PM7_Electron_Affinity_ev -2.943

PM7_Ionization_Energy_ev 4.682

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -0.8695

PM7_Electronigativity_ev 0.8695

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 0.0991515081967213

OPENEYE_Name 2-(3,4-dihydroxyphenyl)acetate

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

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

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

InChI_3D 1S/C8H8O4/c9-6-2-1-5(3-7(6)10)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;;s1d3;s2;s3d5;;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;2.5981,-.505,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;-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 ChEBI17612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17612.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	CFFZDZCDUFSOFZ-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	0.21
logP	0.7249
PSA	77.76
MR	42.0328
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.36854
PM7_Total_Energy_ev	-2260.08734
PM7_Electronic_Energy_ev	-10660.00303
PM7_Dipole_Debye	12.0573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.682
PM7_LUMO_Energy_ev	2.943
PM7_COSMO_Area_square_ang	187.32
PM7_COSMO_Volue_cubic_ang	188.82
PM7_Electron_Affinity_ev	-2.943
PM7_Ionization_Energy_ev	4.682
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-0.8695
PM7_Electronigativity_ev	0.8695
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	0.0991515081967213
OPENEYE_Name	2-(3,4-dihydroxyphenyl)acetate
SMILES	c1cc(c(cc1CC(=O)[O-])O)O
Canonical_SMILES	OC(=O)Cc1ccc(c(c1)O)O
InChI	1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c9-6-2-1-5(3-7(6)10)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;;s1d3;s2;s3d5;;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;2.5981,-.505,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;-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	ChEBI17612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17612.sdf