CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183438 (98249)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey LTNSOYZGFPWHOF-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

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 0.79

logP 1.663

PSA 54.37

MR 52.6078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.51191

PM7_Total_Energy_ev -2399.42478

PM7_Electronic_Energy_ev -12815.05204

PM7_Dipole_Debye 1.4302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 233.31

PM7_COSMO_Volue_cubic_ang 239.59

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 2.325220817920263

OPENEYE_Name 4-oxo-5-phenyl-pentanoic acid

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

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

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

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

AuxInfo 1/1/N:1,2,3,4,5,10,11,9,6,7,8,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,10,11,9,6,7,8,12,14,13/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s7;s8s10;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;0,4.0104,0;-2.5981,5.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;.866,4.5104,0;-2.5981,6.5104,0;-3.4641,5.0104,0;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;-1.116,4.0774,0;-.616,4.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-3.8971,5.2604,0;

Duplicates ChEBI183438

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183438.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	LTNSOYZGFPWHOF-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
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	0.79
logP	1.663
PSA	54.37
MR	52.6078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.51191
PM7_Total_Energy_ev	-2399.42478
PM7_Electronic_Energy_ev	-12815.05204
PM7_Dipole_Debye	1.4302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	233.31
PM7_COSMO_Volue_cubic_ang	239.59
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	2.325220817920263
OPENEYE_Name	4-oxo-5-phenyl-pentanoic acid
SMILES	c1ccc(cc1)CC(=O)CCC(=O)O
Canonical_SMILES	O=C(Cc1ccccc1)CCC(=O)O
InChI	1/C11H12O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H12O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,10,11,9,6,7,8,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,10,11,9,6,7,8,12,14,13/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s7;s8s10;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;0,4.0104,0;-2.5981,5.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;.866,4.5104,0;-2.5981,6.5104,0;-3.4641,5.0104,0;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;-1.116,4.0774,0;-.616,4.9434,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-3.8971,5.2604,0;
Duplicates	ChEBI183438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183438.sdf