CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194652 (107826)

Formula C₈H₇ClO₂

MW 170.6

InChIKey GBWVDQBTXFIIJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.2482

PSA 37.3

MR 43.6695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.54019

PM7_Total_Energy_ev -1934.63212

PM7_Electronic_Energy_ev -9290.1797

PM7_Dipole_Debye 5.2278

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 184.64

PM7_COSMO_Volue_cubic_ang 186.18

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 3.3923967358873375

OPENEYE_Name 1-(3-chloro-2-hydroxy-phenyl)ethanone

SMILES c1cc(c(c(c1)Cl)O)C(=O)C

Canonical_SMILES CC(=O)c1cccc(c1O)Cl

InChI 1/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3

InChI_3D 1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3

AuxInfo 1/0/N:8,1,2,3,7,4,6,5,11,9,10/rA:18nCCCCCCCCOOClHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;/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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.7365,2.5001,0;

Duplicates ChEBI194652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194652.sdf

Formula	C₈H₇ClO₂
MW	170.6
InChIKey	GBWVDQBTXFIIJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.2482
PSA	37.3
MR	43.6695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.54019
PM7_Total_Energy_ev	-1934.63212
PM7_Electronic_Energy_ev	-9290.1797
PM7_Dipole_Debye	5.2278
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	184.64
PM7_COSMO_Volue_cubic_ang	186.18
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	3.3923967358873375
OPENEYE_Name	1-(3-chloro-2-hydroxy-phenyl)ethanone
SMILES	c1cc(c(c(c1)Cl)O)C(=O)C
Canonical_SMILES	CC(=O)c1cccc(c1O)Cl
InChI	1/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
InChI_3D	1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
AuxInfo	1/0/N:8,1,2,3,7,4,6,5,11,9,10/rA:18nCCCCCCCCOOClHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;d7;s5;s6;s1;s2;s3;s8;s8;s8;s10;/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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.7365,2.5001,0;
Duplicates	ChEBI194652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194652.sdf