CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28739 (8381)

Formula C₈H₆ClO₃

MW 185.59

InChIKey SODPIMGUZLOIPE-LLKYVPOGNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 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 1.98

logP 1.8034

PSA 46.53

MR 44.5228

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.98116

PM7_Total_Energy_ev -2217.91428

PM7_Electronic_Energy_ev -10208.53742

PM7_Dipole_Debye 16.10855

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.049

PM7_LUMO_Energy_ev 2.273

PM7_COSMO_Area_square_ang 202.43

PM7_COSMO_Volue_cubic_ang 199.96

PM7_Electron_Affinity_ev -2.273

PM7_Ionization_Energy_ev 5.049

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -1.388

PM7_Electronigativity_ev 1.388

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 0.26311718109806065

OPENEYE_Name 2-(4-chlorophenoxy)acetate

SMILES c1cc(ccc1OCC(=O)[O-])Cl

Canonical_SMILES OC(=O)COc1ccc(cc1)Cl

InChI 1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO3/q-1

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

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,12,9,10,11/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOClHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d7;s5s8;s6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-1.5,0;1.7321,-3,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;

Duplicates ChEBI28739

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28739.sdf

Formula	C₈H₆ClO₃
MW	185.59
InChIKey	SODPIMGUZLOIPE-LLKYVPOGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	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	1.98
logP	1.8034
PSA	46.53
MR	44.5228
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.98116
PM7_Total_Energy_ev	-2217.91428
PM7_Electronic_Energy_ev	-10208.53742
PM7_Dipole_Debye	16.10855
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.049
PM7_LUMO_Energy_ev	2.273
PM7_COSMO_Area_square_ang	202.43
PM7_COSMO_Volue_cubic_ang	199.96
PM7_Electron_Affinity_ev	-2.273
PM7_Ionization_Energy_ev	5.049
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-1.388
PM7_Electronigativity_ev	1.388
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	0.26311718109806065
OPENEYE_Name	2-(4-chlorophenoxy)acetate
SMILES	c1cc(ccc1OCC(=O)[O-])Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1)Cl
InChI	1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO3/q-1
InChI_3D	1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,12,9,10,11/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:18nCCCCCCCCO-OOClHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;d7;s5s8;s6;s1;s2;s3;s4;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-1.5,0;1.7321,-3,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;
Duplicates	ChEBI28739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28739.sdf