CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17210 (6220)

Formula C₈H₇O₄

MW 167.14

InChIKey YHXHKYRQLYQUIH-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 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.5102

PSA 77.76

MR 41.1716

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.32462

PM7_Total_Energy_ev -2260.29675

PM7_Electronic_Energy_ev -10729.36951

PM7_Dipole_Debye 10.63808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.02

PM7_LUMO_Energy_ev 3.075

PM7_COSMO_Area_square_ang 185.2

PM7_COSMO_Volue_cubic_ang 187.11

PM7_Electron_Affinity_ev -3.075

PM7_Ionization_Energy_ev 5.02

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -0.9725

PM7_Electronigativity_ev 0.9725

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 0.11683214947498456

OPENEYE_Name (2~{S})-2-hydroxy-2-(4-hydroxyphenyl)acetate

SMILES c1cc(ccc1C(C(=O)[O-])O)O

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)O)O

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

InChI_3D 1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,11,12,9,10/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:19cCCCCCCCCO-OOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s8;s1;s2;s3;s4;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates ChEBI17210;ChEBI27996;ChEBI32804_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17210.sdf

Formula	C₈H₇O₄
MW	167.14
InChIKey	YHXHKYRQLYQUIH-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	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.5102
PSA	77.76
MR	41.1716
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.32462
PM7_Total_Energy_ev	-2260.29675
PM7_Electronic_Energy_ev	-10729.36951
PM7_Dipole_Debye	10.63808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.02
PM7_LUMO_Energy_ev	3.075
PM7_COSMO_Area_square_ang	185.2
PM7_COSMO_Volue_cubic_ang	187.11
PM7_Electron_Affinity_ev	-3.075
PM7_Ionization_Energy_ev	5.02
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-0.9725
PM7_Electronigativity_ev	0.9725
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	0.11683214947498456
OPENEYE_Name	(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)acetate
SMILES	c1cc(ccc1C(C(=O)[O-])O)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)O)O
InChI	1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/fC8H7O4/q-1
InChI_3D	1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,11,12,9,10/E:(1,2)(3,4)(11,12)/F:m/E:m/rA:19cCCCCCCCCO-OOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s7;d7;s6;s8;s1;s2;s3;s4;s8;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;-.866,-2.5,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	ChEBI17210;ChEBI27996;ChEBI32804_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17210.sdf