CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19351 (7122)

Formula C₈H₅Cl₂O₃

MW 220.03

InChIKey OVSKIKFHRZPJSS-DXUJMHJTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.4568

PSA 46.53

MR 49.5328

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.61626

PM7_Total_Energy_ev -2471.33576

PM7_Electronic_Energy_ev -11759.62177

PM7_Dipole_Debye 16.62818

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.137

PM7_LUMO_Energy_ev 1.889

PM7_COSMO_Area_square_ang 220.27

PM7_COSMO_Volue_cubic_ang 222.58

PM7_Electron_Affinity_ev -1.889

PM7_Ionization_Energy_ev 5.137

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -1.624

PM7_Electronigativity_ev 1.624

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 0.37537375462567607

OPENEYE_Name 2-(2,4-dichlorophenoxy)acetate

SMILES c1cc(cc(c1OCC(=O)[O-])Cl)Cl

Canonical_SMILES OC(=O)COc1ccc(cc1Cl)Cl

InChI 1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1/fC8H5Cl2O3/q-1

InChI_3D 1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

AuxInfo 1/1/N:2,1,3,8,5,6,4,7,12,13,9,10,11/E:(11,12)/F:m/E:m/rA:18nCCCCCCCCO-OOClClHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;d7;s4s8;s5;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-2.5995,1.4976,0;-3.4611,-.005,0;-4.3316,1.4925,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;

Duplicates ChEBI19351;ChEBI145558_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19351.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19351.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19351.sdf

Formula	C₈H₅Cl₂O₃
MW	220.03
InChIKey	OVSKIKFHRZPJSS-DXUJMHJTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.4568
PSA	46.53
MR	49.5328
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.61626
PM7_Total_Energy_ev	-2471.33576
PM7_Electronic_Energy_ev	-11759.62177
PM7_Dipole_Debye	16.62818
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.137
PM7_LUMO_Energy_ev	1.889
PM7_COSMO_Area_square_ang	220.27
PM7_COSMO_Volue_cubic_ang	222.58
PM7_Electron_Affinity_ev	-1.889
PM7_Ionization_Energy_ev	5.137
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-1.624
PM7_Electronigativity_ev	1.624
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	0.37537375462567607
OPENEYE_Name	2-(2,4-dichlorophenoxy)acetate
SMILES	c1cc(cc(c1OCC(=O)[O-])Cl)Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1Cl)Cl
InChI	1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1/fC8H5Cl2O3/q-1
InChI_3D	1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
AuxInfo	1/1/N:2,1,3,8,5,6,4,7,12,13,9,10,11/E:(11,12)/F:m/E:m/rA:18nCCCCCCCCO-OOClClHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;s7;d7;s4s8;s5;s6;s1;s2;s3;s8;s8;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,.995,0;-2.5995,1.4976,0;-3.4611,-.005,0;-4.3316,1.4925,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.8508,1.9299,0;-2.3483,1.0653,0;
Duplicates	ChEBI19351;ChEBI145558_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19351.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19351.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19351.sdf