CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27869 (7882)

Formula C₂H₃ClO₂

MW 94.5

InChIKey FOCAUTSVDIKZOP-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.3098

PSA 37.3

MR 18.2958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.38423

PM7_Total_Energy_ev -1144.01279

PM7_Electronic_Energy_ev -3355.86087

PM7_Dipole_Debye 2.60787

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 111.09

PM7_COSMO_Volue_cubic_ang 96.46

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 11.265

PM7_Global_Hardness_ev 5.6325

PM7_Global_Softness_ev 0.1775410563692854

PM7_Chemical_Potential_ev -5.6095

PM7_Electronigativity_ev 5.6095

PM7_Back_Donation_Energy_ev -1.408125

PM7_Electrophilicity_ev 2.7932969596094095

OPENEYE_Name 2-chloroacetic acid

SMILES C(=O)(CCl)O

Canonical_SMILES OC(=O)CCl

InChI 1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H

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:2,1,5,4,3/rA:8nCCOOClHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates ChEBI27869

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27869.sdf

Formula	C₂H₃ClO₂
MW	94.5
InChIKey	FOCAUTSVDIKZOP-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.3098
PSA	37.3
MR	18.2958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.38423
PM7_Total_Energy_ev	-1144.01279
PM7_Electronic_Energy_ev	-3355.86087
PM7_Dipole_Debye	2.60787
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	111.09
PM7_COSMO_Volue_cubic_ang	96.46
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	11.265
PM7_Global_Hardness_ev	5.6325
PM7_Global_Softness_ev	0.1775410563692854
PM7_Chemical_Potential_ev	-5.6095
PM7_Electronigativity_ev	5.6095
PM7_Back_Donation_Energy_ev	-1.408125
PM7_Electrophilicity_ev	2.7932969596094095
OPENEYE_Name	2-chloroacetic acid
SMILES	C(=O)(CCl)O
Canonical_SMILES	OC(=O)CCl
InChI	1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H
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:2,1,5,4,3/rA:8nCCOOClHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	ChEBI27869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27869.sdf