CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09269 (8917)

Formula C₈H₈O₂

MW 136.15

InChIKey WLJVXDMOQOGPHL-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.3137

PSA 37.3

MR 37.9868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.47811

PM7_Total_Energy_ev -1681.39389

PM7_Electronic_Energy_ev -7750.19697

PM7_Dipole_Debye 1.73444

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.776

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 171.74

PM7_COSMO_Volue_cubic_ang 169.54

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.776

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.44475010230179

OPENEYE_Name 2-phenylacetic acid

SMILES c1ccc(cc1)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccccc1

InChI 1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10/E:(2,3)(4,5)(9,10)/F:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s7;s1;s2;s3;s4;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.866,5.0104,0;

Duplicates DB09269

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09269.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09269.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09269.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	WLJVXDMOQOGPHL-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.3137
PSA	37.3
MR	37.9868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.47811
PM7_Total_Energy_ev	-1681.39389
PM7_Electronic_Energy_ev	-7750.19697
PM7_Dipole_Debye	1.73444
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.776
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	171.74
PM7_COSMO_Volue_cubic_ang	169.54
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.776
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.44475010230179
OPENEYE_Name	2-phenylacetic acid
SMILES	c1ccc(cc1)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccccc1
InChI	1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10/E:(2,3)(4,5)(9,10)/F:1,2,3,4,5,8,6,7,10,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s7;s1;s2;s3;s4;s5;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.866,5.0104,0;
Duplicates	DB09269
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09269.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09269.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09269.sdf