CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16929_m2 (13208)

Formula C₂HCl₂O₂

MW 127.93

InChIKey JXTHNDFMNIQAHM-XPHLJECYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

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 1.18

logP 0.8747

PSA 37.3

MR 23.0918

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.71509

PM7_Total_Energy_ev -1385.85918

PM7_Electronic_Energy_ev -4175.63883

PM7_Dipole_Debye 6.93474

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.315

PM7_LUMO_Energy_ev 4.131

PM7_COSMO_Area_square_ang 127.88

PM7_COSMO_Volue_cubic_ang 117.88

PM7_Electron_Affinity_ev -4.131

PM7_Ionization_Energy_ev 5.315

PM7_Energy_Gap_ev 9.446

PM7_Global_Hardness_ev 4.723

PM7_Global_Softness_ev 0.21172983273343213

PM7_Chemical_Potential_ev -0.592

PM7_Electronigativity_ev 0.592

PM7_Back_Donation_Energy_ev -1.18075

PM7_Electrophilicity_ev 0.03710184204954478

OPENEYE_Name 2,2-dichloroacetate

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

Canonical_SMILES ClC(C(=O)O)Cl

InChI 1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HCl2O2/q-1

InChI_3D 1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

AuxInfo 1/1/N:2,1,5,6,3,4/E:(3,4)(5,6)/F:m/E:m/rA:7nCCO-OClClH/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;-.75,-1.299,0;

Duplicates DB16929_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16929_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16929_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16929_m2.sdf

Formula	C₂HCl₂O₂
MW	127.93
InChIKey	JXTHNDFMNIQAHM-XPHLJECYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
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	1.18
logP	0.8747
PSA	37.3
MR	23.0918
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.71509
PM7_Total_Energy_ev	-1385.85918
PM7_Electronic_Energy_ev	-4175.63883
PM7_Dipole_Debye	6.93474
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.315
PM7_LUMO_Energy_ev	4.131
PM7_COSMO_Area_square_ang	127.88
PM7_COSMO_Volue_cubic_ang	117.88
PM7_Electron_Affinity_ev	-4.131
PM7_Ionization_Energy_ev	5.315
PM7_Energy_Gap_ev	9.446
PM7_Global_Hardness_ev	4.723
PM7_Global_Softness_ev	0.21172983273343213
PM7_Chemical_Potential_ev	-0.592
PM7_Electronigativity_ev	0.592
PM7_Back_Donation_Energy_ev	-1.18075
PM7_Electrophilicity_ev	0.03710184204954478
OPENEYE_Name	2,2-dichloroacetate
SMILES	C(=O)(C(Cl)Cl)[O-]
Canonical_SMILES	ClC(C(=O)O)Cl
InChI	1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HCl2O2/q-1
InChI_3D	1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
AuxInfo	1/1/N:2,1,5,6,3,4/E:(3,4)(5,6)/F:m/E:m/rA:7nCCO-OClClH/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;-.75,-1.299,0;
Duplicates	DB16929_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16929_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16929_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16929_m2.sdf