CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27455 (7615)

Formula C₂Cl₃O₂

MW 162.38

InChIKey YNJBWRMUSHSURL-WFHGWJDTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.4412

PSA 37.3

MR 27.9258

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.94629

PM7_Total_Energy_ev -1639.33225

PM7_Electronic_Energy_ev -5327.46419

PM7_Dipole_Debye 6.60701

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.853

PM7_LUMO_Energy_ev 3.105

PM7_COSMO_Area_square_ang 143.49

PM7_COSMO_Volue_cubic_ang 140.2

PM7_Electron_Affinity_ev -3.105

PM7_Ionization_Energy_ev 5.853

PM7_Energy_Gap_ev 8.958

PM7_Global_Hardness_ev 4.479

PM7_Global_Softness_ev 0.22326412145568209

PM7_Chemical_Potential_ev -1.374

PM7_Electronigativity_ev 1.374

PM7_Back_Donation_Energy_ev -1.11975

PM7_Electrophilicity_ev 0.21074748827863363

OPENEYE_Name 2,2,2-trichloroacetate

SMILES C(=O)(C(Cl)(Cl)Cl)[O-]

Canonical_SMILES OC(=O)C(Cl)(Cl)Cl

InChI 1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2Cl3O2/q-1

InChI_3D 1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

AuxInfo 1/1/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/F:m/E:m/rA:7nCCO-OClClCl/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;

Duplicates ChEBI27455;ChEBI81976_m1;ChEBI82202_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27455.sdf

Formula	C₂Cl₃O₂
MW	162.38
InChIKey	YNJBWRMUSHSURL-WFHGWJDTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.4412
PSA	37.3
MR	27.9258
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.94629
PM7_Total_Energy_ev	-1639.33225
PM7_Electronic_Energy_ev	-5327.46419
PM7_Dipole_Debye	6.60701
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.853
PM7_LUMO_Energy_ev	3.105
PM7_COSMO_Area_square_ang	143.49
PM7_COSMO_Volue_cubic_ang	140.2
PM7_Electron_Affinity_ev	-3.105
PM7_Ionization_Energy_ev	5.853
PM7_Energy_Gap_ev	8.958
PM7_Global_Hardness_ev	4.479
PM7_Global_Softness_ev	0.22326412145568209
PM7_Chemical_Potential_ev	-1.374
PM7_Electronigativity_ev	1.374
PM7_Back_Donation_Energy_ev	-1.11975
PM7_Electrophilicity_ev	0.21074748827863363
OPENEYE_Name	2,2,2-trichloroacetate
SMILES	C(=O)(C(Cl)(Cl)Cl)[O-]
Canonical_SMILES	OC(=O)C(Cl)(Cl)Cl
InChI	1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2Cl3O2/q-1
InChI_3D	1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
AuxInfo	1/1/N:1,2,5,6,7,3,4/E:(3,4,5)(6,7)/F:m/E:m/rA:7nCCO-OClClCl/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;
Duplicates	ChEBI27455;ChEBI81976_m1;ChEBI82202_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27455.sdf