CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07896 (7401)

Formula C₈H₈O₄

MW 168.15

InChIKey YHXHKYRQLYQUIH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 0.5102

PSA 77.76

MR 41.1716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.98002

PM7_Total_Energy_ev -2271.86653

PM7_Electronic_Energy_ev -10997.15569

PM7_Dipole_Debye 1.02213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 187.64

PM7_COSMO_Volue_cubic_ang 190.05

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.5374956283262735

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

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)/f/h11H

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:1,2,3,4,5,6,8,7,10,12,9,11/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,8,7,10,12,11,9/E:(1,2)(3,4)/rA:20cCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s6;s7;s8;s1;s2;s3;s4;s8;s10;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;0,3.0104,0;.866,-2.5,0;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;.866,-3,0;1.25,-1.433,0;

Duplicates DB07896

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07896.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07896.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07896.sdf

Formula	C₈H₈O₄
MW	168.15
InChIKey	YHXHKYRQLYQUIH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	0.5102
PSA	77.76
MR	41.1716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.98002
PM7_Total_Energy_ev	-2271.86653
PM7_Electronic_Energy_ev	-10997.15569
PM7_Dipole_Debye	1.02213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	187.64
PM7_COSMO_Volue_cubic_ang	190.05
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.5374956283262735
OPENEYE_Name	(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)acetic acid
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)/f/h11H
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:1,2,3,4,5,6,8,7,10,12,9,11/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,8,7,10,12,11,9/E:(1,2)(3,4)/rA:20cCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s6;s7;s8;s1;s2;s3;s4;s8;s10;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;0,3.0104,0;.866,-2.5,0;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;.866,-3,0;1.25,-1.433,0;
Duplicates	DB07896
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07896.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07896.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07896.sdf