CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23123 (7409)

Formula C₂H₂ClO₂

MW 93.49

InChIKey FOCAUTSVDIKZOP-WZEYTORCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

Unbranched_Chain 2

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 0.49

logP 0.3098

PSA 37.3

MR 18.2958

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.16822

PM7_Total_Energy_ev -1132.28352

PM7_Electronic_Energy_ev -3169.33007

PM7_Dipole_Debye 6.50065

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.792

PM7_LUMO_Energy_ev 4.824

PM7_COSMO_Area_square_ang 109.7

PM7_COSMO_Volue_cubic_ang 94.99

PM7_Electron_Affinity_ev -4.824

PM7_Ionization_Energy_ev 4.792

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev 0.016

PM7_Electronigativity_ev -0.016

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 0.00002662229617304492

OPENEYE_Name 2-chloroacetate

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

Canonical_SMILES OC(=O)CCl

InChI 1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2ClO2/q-1

InChI_3D 1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

AuxInfo 1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:7nCCO-OClHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI23123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23123.sdf

Formula	C₂H₂ClO₂
MW	93.49
InChIKey	FOCAUTSVDIKZOP-WZEYTORCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
Unbranched_Chain	2
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	0.49
logP	0.3098
PSA	37.3
MR	18.2958
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.16822
PM7_Total_Energy_ev	-1132.28352
PM7_Electronic_Energy_ev	-3169.33007
PM7_Dipole_Debye	6.50065
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.792
PM7_LUMO_Energy_ev	4.824
PM7_COSMO_Area_square_ang	109.7
PM7_COSMO_Volue_cubic_ang	94.99
PM7_Electron_Affinity_ev	-4.824
PM7_Ionization_Energy_ev	4.792
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	0.016
PM7_Electronigativity_ev	-0.016
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	0.00002662229617304492
OPENEYE_Name	2-chloroacetate
SMILES	C(=O)(CCl)[O-]
Canonical_SMILES	OC(=O)CCl
InChI	1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2ClO2/q-1
InChI_3D	1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
AuxInfo	1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:7nCCO-OClHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI23123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023000-0000023249/ChEBI23123.sdf