CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08050 (7579)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey MJXXAPORLGKVLB-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

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 1.2

logP 1.663

PSA 54.37

MR 52.6078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.85617

PM7_Total_Energy_ev -2398.96507

PM7_Electronic_Energy_ev -12730.31936

PM7_Dipole_Debye 1.16336

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 234.96

PM7_COSMO_Volue_cubic_ang 240

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 3.1032098891151843

OPENEYE_Name 2-oxo-5-phenyl-pentanoic acid

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

Canonical_SMILES OC(=O)C(=O)CCCc1ccccc1

InChI 1/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,11,4,5,9,10,6,7,8,12,13,14/E:(2,3)(5,6)(13,14)/F:1,2,3,11,4,5,9,10,6,7,8,12,14,13/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7;s9s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;.866,6.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,6.5104,0;1.7321,6.0104,0;.866,7.5104,0;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;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;1.299,7.7604,0;

Duplicates DB08050

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08050.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08050.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08050.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	MJXXAPORLGKVLB-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
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	1.2
logP	1.663
PSA	54.37
MR	52.6078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.85617
PM7_Total_Energy_ev	-2398.96507
PM7_Electronic_Energy_ev	-12730.31936
PM7_Dipole_Debye	1.16336
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	234.96
PM7_COSMO_Volue_cubic_ang	240
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	3.1032098891151843
OPENEYE_Name	2-oxo-5-phenyl-pentanoic acid
SMILES	c1ccc(cc1)CCCC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)CCCc1ccccc1
InChI	1/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,11,4,5,9,10,6,7,8,12,13,14/E:(2,3)(5,6)(13,14)/F:1,2,3,11,4,5,9,10,6,7,8,12,14,13/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s7;s9s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;.866,6.5104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-.866,6.5104,0;1.7321,6.0104,0;.866,7.5104,0;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;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;1.299,7.7604,0;
Duplicates	DB08050
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08050.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08050.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08050.sdf