CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02280 (2545)

Formula C₈H₈O₃

MW 152.15

InChIKey IWYDHOAUDWTVEP-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

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 0.33

logP 0.8046

PSA 57.53

MR 39.1486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.35079

PM7_Total_Energy_ev -1976.43001

PM7_Electronic_Energy_ev -9449.07471

PM7_Dipole_Debye 2.06357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 178.23

PM7_COSMO_Volue_cubic_ang 179.34

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 9.698

PM7_Global_Hardness_ev 4.849

PM7_Global_Softness_ev 0.20622808826562178

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -1.21225

PM7_Electrophilicity_ev 2.621340895029903

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

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

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

InChI 1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/f/h10H

InChI_3D 1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,11,9,10/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,8,7,11,10,9/E:(2,3)(4,5)/rA:19cCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s7;s8;s1;s2;s3;s4;s5;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;-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;.5,3.0104,0;-.866,5.0104,0;-1.25,3.4434,0;

Duplicates DB02280;DB03357;DB13218_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02280.sdf

Formula	C₈H₈O₃
MW	152.15
InChIKey	IWYDHOAUDWTVEP-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
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	0.33
logP	0.8046
PSA	57.53
MR	39.1486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.35079
PM7_Total_Energy_ev	-1976.43001
PM7_Electronic_Energy_ev	-9449.07471
PM7_Dipole_Debye	2.06357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	178.23
PM7_COSMO_Volue_cubic_ang	179.34
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	9.698
PM7_Global_Hardness_ev	4.849
PM7_Global_Softness_ev	0.20622808826562178
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-1.21225
PM7_Electrophilicity_ev	2.621340895029903
OPENEYE_Name	(2~{R})-2-hydroxy-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)O
Canonical_SMILES	O[C@H](c1ccccc1)C(=O)O
InChI	1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/f/h10H
InChI_3D	1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,11,9,10/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,8,7,11,10,9/E:(2,3)(4,5)/rA:19cCCCCCCCCOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s7;s8;s1;s2;s3;s4;s5;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;.866,4.5104,0;-.866,4.5104,0;-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;.5,3.0104,0;-.866,5.0104,0;-1.25,3.4434,0;
Duplicates	DB02280;DB03357;DB13218_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02280.sdf