CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19331 (7112)

Formula C₈H₄Cl₃O₃

MW 254.48

InChIKey SMYMJHWAQXWPDB-RYONWTJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 14

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 3.21

logP 3.1102

PSA 46.53

MR 54.5428

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.74702

PM7_Total_Energy_ev -2724.82866

PM7_Electronic_Energy_ev -13316.20235

PM7_Dipole_Debye 17.36873

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.254

PM7_LUMO_Energy_ev 1.525

PM7_COSMO_Area_square_ang 237.6

PM7_COSMO_Volue_cubic_ang 244.44

PM7_Electron_Affinity_ev -1.525

PM7_Ionization_Energy_ev 5.254

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -1.8645

PM7_Electronigativity_ev 1.8645

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 0.5128131361557752

OPENEYE_Name 2-(2,4,5-trichlorophenoxy)acetate

SMILES c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)[O-]

Canonical_SMILES OC(=O)COc1cc(Cl)c(cc1Cl)Cl

InChI 1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1/fC8H4Cl3O3/q-1

InChI_3D 1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

AuxInfo 1/1/N:2,1,8,6,4,5,3,7,14,12,13,9,10,11/E:(12,13)/F:m/E:m/rA:18nCCCCCCCCO-OOClClClHHHH/rB:;d1;s1;d2s3;s2d4;;s7;s7;d7;s3s8;s4;s5;s6;s1;s2;s8;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-1.5,0;1.7321,-3,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;

Duplicates ChEBI19331

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19331.sdf

Formula	C₈H₄Cl₃O₃
MW	254.48
InChIKey	SMYMJHWAQXWPDB-RYONWTJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	14
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	3.21
logP	3.1102
PSA	46.53
MR	54.5428
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.74702
PM7_Total_Energy_ev	-2724.82866
PM7_Electronic_Energy_ev	-13316.20235
PM7_Dipole_Debye	17.36873
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.254
PM7_LUMO_Energy_ev	1.525
PM7_COSMO_Area_square_ang	237.6
PM7_COSMO_Volue_cubic_ang	244.44
PM7_Electron_Affinity_ev	-1.525
PM7_Ionization_Energy_ev	5.254
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-1.8645
PM7_Electronigativity_ev	1.8645
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	0.5128131361557752
OPENEYE_Name	2-(2,4,5-trichlorophenoxy)acetate
SMILES	c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)[O-]
Canonical_SMILES	OC(=O)COc1cc(Cl)c(cc1Cl)Cl
InChI	1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1/fC8H4Cl3O3/q-1
InChI_3D	1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
AuxInfo	1/1/N:2,1,8,6,4,5,3,7,14,12,13,9,10,11/E:(12,13)/F:m/E:m/rA:18nCCCCCCCCO-OOClClClHHHH/rB:;d1;s1;d2s3;s2d4;;s7;s7;d7;s3s8;s4;s5;s6;s1;s2;s8;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;2.5981,-1.5,0;1.7321,-3,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;
Duplicates	ChEBI19331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19331.sdf