CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19929_s0 (7181)

Formula C₉H₁₀O₃

MW 166.18

InChIKey AYOLELPCNDVZKZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.1947

PSA 57.53

MR 43.9556

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.54229

PM7_Total_Energy_ev -2126.68662

PM7_Electronic_Energy_ev -10767.42721

PM7_Dipole_Debye 2.44346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 196.49

PM7_COSMO_Volue_cubic_ang 200.36

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.4998208512379785

OPENEYE_Name (3~{R})-3-hydroxy-3-phenyl-propanoic acid

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

Canonical_SMILES O[C@@H](c1ccccc1)CC(=O)O

InChI 1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,12,10,11/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,6,9,7,12,11,10/E:(2,3)(4,5)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;.866,5.5104,0;-.866,5.5104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.866,6.0104,0;-1.25,3.4434,0;

Duplicates ChEBI19929_s0;ChEBI51058;ChEBI51059

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19929_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19929_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19929_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	AYOLELPCNDVZKZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.1947
PSA	57.53
MR	43.9556
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.54229
PM7_Total_Energy_ev	-2126.68662
PM7_Electronic_Energy_ev	-10767.42721
PM7_Dipole_Debye	2.44346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	196.49
PM7_COSMO_Volue_cubic_ang	200.36
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.4998208512379785
OPENEYE_Name	(3~{R})-3-hydroxy-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(CC(=O)O)O
Canonical_SMILES	O[C@@H](c1ccccc1)CC(=O)O
InChI	1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,12,10,11/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,6,9,7,12,11,10/E:(2,3)(4,5)/rA:22cCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6s8;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;.866,5.5104,0;-.866,5.5104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.866,6.0104,0;-1.25,3.4434,0;
Duplicates	ChEBI19929_s0;ChEBI51058;ChEBI51059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19929_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19929_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19929_s0.sdf