CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101877_s0 (2021)

Formula C₁₀H₉ClO₄

MW 228.63

InChIKey KVBQYDKDYQZJQR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.3583

PSA 74.6

MR 54.1941

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.84613

PM7_Total_Energy_ev -2797.87407

PM7_Electronic_Energy_ev -14880.18094

PM7_Dipole_Debye 4.51505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 239.47

PM7_COSMO_Volue_cubic_ang 248.63

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -5.802

PM7_Electronigativity_ev 5.802

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 3.763775044722719

OPENEYE_Name (2~{S})-4-(3-chlorophenyl)-2-hydroxy-4-oxo-butanoic acid

SMILES c1cc(cc(c1)Cl)C(=O)CC(C(=O)O)O

Canonical_SMILES OC(=O)[C@H](CC(=O)c1cccc(c1)Cl)O

InChI 1/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,10,8,15,11,14,12,13/E:(14,15)/F:1,2,3,4,9,5,6,7,10,8,15,11,14,13,12/rA:24cCCCCCCCCCCOOOOClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;s8s9;d7;d8;s8;s10;s6;s1;s2;s3;s4;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;1.7313,-1.0038,0;5.1983,.9912,0;4.3345,2.4925,0;3.965,.127,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;4.7679,2.7418,0;4.465,.1263,0;

Duplicates CHEMBL101877_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101877_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101877_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101877_s0.sdf

Formula	C₁₀H₉ClO₄
MW	228.63
InChIKey	KVBQYDKDYQZJQR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.3583
PSA	74.6
MR	54.1941
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.84613
PM7_Total_Energy_ev	-2797.87407
PM7_Electronic_Energy_ev	-14880.18094
PM7_Dipole_Debye	4.51505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	239.47
PM7_COSMO_Volue_cubic_ang	248.63
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-5.802
PM7_Electronigativity_ev	5.802
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	3.763775044722719
OPENEYE_Name	(2~{S})-4-(3-chlorophenyl)-2-hydroxy-4-oxo-butanoic acid
SMILES	c1cc(cc(c1)Cl)C(=O)CC(C(=O)O)O
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1cccc(c1)Cl)O
InChI	1/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H9ClO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,9,13H,5H2,(H,14,15)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,10,8,15,11,14,12,13/E:(14,15)/F:1,2,3,4,9,5,6,7,10,8,15,11,14,13,12/rA:24cCCCCCCCCCCOOOOClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s7;s8s9;d7;d8;s8;s10;s6;s1;s2;s3;s4;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;4.333,1.4925,0;2.5995,.495,0;3.4663,.9937,0;1.7313,-1.0038,0;5.1983,.9912,0;4.3345,2.4925,0;3.965,.127,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;4.7679,2.7418,0;4.465,.1263,0;
Duplicates	CHEMBL101877_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101877_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101877_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101877_s0.sdf