CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25998_s0 (7526)

Formula C₉H₁₀O₃

MW 166.18

InChIKey VOXXWSYKYCBWHO-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 0.41

logP 0.6746

PSA 57.53

MR 43.9556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.11108

PM7_Total_Energy_ev -2126.55184

PM7_Electronic_Energy_ev -10743.83506

PM7_Dipole_Debye 1.98182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.705

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 197.12

PM7_COSMO_Volue_cubic_ang 202.49

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 9.705

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 2.4016118299445472

OPENEYE_Name (2~{R})-2-hydroxy-3-phenyl-propanoic acid

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

Canonical_SMILES O[C@@H](C(=O)O)Cc1ccccc1

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

InChI_3D 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/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;;s6;s7s8;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;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-.866,5.5104,0;1,4.0104,0;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;-.5,4.0104,0;-.866,6.0104,0;1.25,4.4434,0;

Duplicates ChEBI25998_s0;ChEBI32978;ChEBI43065

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25998_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25998_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25998_s0.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	VOXXWSYKYCBWHO-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	0.41
logP	0.6746
PSA	57.53
MR	43.9556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.11108
PM7_Total_Energy_ev	-2126.55184
PM7_Electronic_Energy_ev	-10743.83506
PM7_Dipole_Debye	1.98182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.705
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	197.12
PM7_COSMO_Volue_cubic_ang	202.49
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	9.705
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	2.4016118299445472
OPENEYE_Name	(2~{R})-2-hydroxy-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)O
Canonical_SMILES	O[C@@H](C(=O)O)Cc1ccccc1
InChI	1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/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;;s6;s7s8;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;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-.866,5.5104,0;1,4.0104,0;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;-.5,4.0104,0;-.866,6.0104,0;1.25,4.4434,0;
Duplicates	ChEBI25998_s0;ChEBI32978;ChEBI43065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25998_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25998_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25998_s0.sdf