CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105609 (5809)

Formula C₈H₇ClO₃

MW 186.59

InChIKey LWTJEJCZJFZKEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 0.65

logP 1.5193

PSA 57.53

MR 45.4785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.08808

PM7_Total_Energy_ev -2229.45344

PM7_Electronic_Energy_ev -10639.55604

PM7_Dipole_Debye 4.17185

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 198.03

PM7_COSMO_Volue_cubic_ang 200.66

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.209858651672022

OPENEYE_Name 2-chloro-1-(3,4-dihydroxyphenyl)ethanone

SMILES c1cc(c(cc1C(=O)CCl)O)O

Canonical_SMILES ClCC(=O)c1ccc(c(c1)O)O

InChI 1/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

InChI_3D 1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,12,10,11,9/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s8;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;1.7299,-2.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates CHEMBL105609

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105609.sdf

Formula	C₈H₇ClO₃
MW	186.59
InChIKey	LWTJEJCZJFZKEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	0.65
logP	1.5193
PSA	57.53
MR	45.4785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.08808
PM7_Total_Energy_ev	-2229.45344
PM7_Electronic_Energy_ev	-10639.55604
PM7_Dipole_Debye	4.17185
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	198.03
PM7_COSMO_Volue_cubic_ang	200.66
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.209858651672022
OPENEYE_Name	2-chloro-1-(3,4-dihydroxyphenyl)ethanone
SMILES	c1cc(c(cc1C(=O)CCl)O)O
Canonical_SMILES	ClCC(=O)c1ccc(c(c1)O)O
InChI	1/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
InChI_3D	1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,12,10,11,9/rA:19nCCCCCCCCOOOClHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;s5;s6;s8;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;1.7299,-2.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	CHEMBL105609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105609.sdf