CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08809 (8446)

Formula C₂H₂Cl₂O₂

MW 128.94

InChIKey JXTHNDFMNIQAHM-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.8747

PSA 37.3

MR 23.0918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.09088

PM7_Total_Energy_ev -1397.20413

PM7_Electronic_Energy_ev -4389.57018

PM7_Dipole_Debye 2.11404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.401

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 129.37

PM7_COSMO_Volue_cubic_ang 119.48

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 11.401

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -6.147

PM7_Electronigativity_ev 6.147

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 3.595889703083365

OPENEYE_Name 2,2-dichloroacetic acid

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)/f/h5H

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:2,1,5,6,4,3/E:(3,4)/rA:8nCCOOClClHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates DB08809

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08809.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08809.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08809.sdf

Formula	C₂H₂Cl₂O₂
MW	128.94
InChIKey	JXTHNDFMNIQAHM-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.8747
PSA	37.3
MR	23.0918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.09088
PM7_Total_Energy_ev	-1397.20413
PM7_Electronic_Energy_ev	-4389.57018
PM7_Dipole_Debye	2.11404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.401
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	129.37
PM7_COSMO_Volue_cubic_ang	119.48
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	11.401
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-6.147
PM7_Electronigativity_ev	6.147
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	3.595889703083365
OPENEYE_Name	2,2-dichloroacetic acid
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)/f/h5H
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:2,1,5,6,4,3/E:(3,4)/rA:8nCCOOClClHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	DB08809
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08809.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08809.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08809.sdf