CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03884 (4176)

Formula C₉H₈O₃

MW 164.16

InChIKey BTNMPGBKDVTSJY-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.8828

PSA 54.37

MR 42.9938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.00046

PM7_Total_Energy_ev -2098.96189

PM7_Electronic_Energy_ev -10147.28818

PM7_Dipole_Debye 1.078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 194.98

PM7_COSMO_Volue_cubic_ang 196.11

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 3.135122033426184

OPENEYE_Name 2-oxo-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(=O)C(=O)O

Canonical_SMILES O=C(C(=O)O)Cc1ccccc1

InChI 1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,9,6,7,8,10,12,11/E:(2,3)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.866,4.5104,0;0,3.0104,0;-.866,4.5104,0;1.7321,4.0104,0;.866,5.5104,0;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;1.299,5.7604,0;

Duplicates DB03884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03884.sdf

Formula	C₉H₈O₃
MW	164.16
InChIKey	BTNMPGBKDVTSJY-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.8828
PSA	54.37
MR	42.9938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.00046
PM7_Total_Energy_ev	-2098.96189
PM7_Electronic_Energy_ev	-10147.28818
PM7_Dipole_Debye	1.078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	194.98
PM7_COSMO_Volue_cubic_ang	196.11
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	3.135122033426184
OPENEYE_Name	2-oxo-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(=O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Cc1ccccc1
InChI	1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,9,6,7,8,10,12,11/E:(2,3)(4,5)/rA:20nCCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s7;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.866,4.5104,0;0,3.0104,0;-.866,4.5104,0;1.7321,4.0104,0;.866,5.5104,0;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;1.299,5.7604,0;
Duplicates	DB03884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03884.sdf