CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39359_s0 (12724)

Formula C₁₁H₁₄O₃

MW 194.23

InChIKey GDBITPXOESTAML-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.2164

PSA 57.53

MR 54.4308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.22668

PM7_Total_Energy_ev -2426.69887

PM7_Electronic_Energy_ev -14128.86771

PM7_Dipole_Debye 1.1941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 225.75

PM7_COSMO_Volue_cubic_ang 247.12

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.4146516375545852

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)-3-methyl-butanoic acid

SMILES c1cc(ccc1C(C(=O)O)C(C)C)O

Canonical_SMILES CC([C@@H](c1ccc(cc1)O)C(=O)O)C

InChI 1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/t10-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,4,11,5,6,10,7,13,12,14/E:(1,2)(3,4)(5,6)(13,14)/F:8,9,1,2,3,4,11,5,6,10,7,13,14,12/E:(1,2)(3,4)(5,6)/rA:28cCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8s9s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1,-2.75,0;2,-1.75,0;0,-1.75,0;1,-1.75,0;-1.5,-.884,0;0,3.0104,0;-1.5,-2.616,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2.75,0;1.5,-2.75,0;1,-3.25,0;2,-2.25,0;2,-1.25,0;2.5,-1.75,0;0,-2.25,0;1,-1.25,0;-.433,3.2604,0;-2,-2.616,0;

Duplicates ChEBI39359_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39359_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39359_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39359_s0.sdf

Formula	C₁₁H₁₄O₃
MW	194.23
InChIKey	GDBITPXOESTAML-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.2164
PSA	57.53
MR	54.4308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.22668
PM7_Total_Energy_ev	-2426.69887
PM7_Electronic_Energy_ev	-14128.86771
PM7_Dipole_Debye	1.1941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	225.75
PM7_COSMO_Volue_cubic_ang	247.12
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.4146516375545852
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)-3-methyl-butanoic acid
SMILES	c1cc(ccc1C(C(=O)O)C(C)C)O
Canonical_SMILES	CC([C@@H](c1ccc(cc1)O)C(=O)O)C
InChI	1/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)/t10-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,4,11,5,6,10,7,13,12,14/E:(1,2)(3,4)(5,6)(13,14)/F:8,9,1,2,3,4,11,5,6,10,7,13,14,12/E:(1,2)(3,4)(5,6)/rA:28cCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;s8s9s10;d7;s6;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1,-2.75,0;2,-1.75,0;0,-1.75,0;1,-1.75,0;-1.5,-.884,0;0,3.0104,0;-1.5,-2.616,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2.75,0;1.5,-2.75,0;1,-3.25,0;2,-2.25,0;2,-1.25,0;2.5,-1.75,0;0,-2.25,0;1,-1.25,0;-.433,3.2604,0;-2,-2.616,0;
Duplicates	ChEBI39359_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39359_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39359_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39359_s0.sdf