CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34213 (10766)

Formula C₂H₄Cl₂O₂

MW 130.96

InChIKey RUUBIFVWPACNLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.1008

PSA 40.46

MR 23.6436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.86481

PM7_Total_Energy_ev -1424.32873

PM7_Electronic_Energy_ev -4823.52016

PM7_Dipole_Debye 1.60713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.516

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 131.22

PM7_COSMO_Volue_cubic_ang 124.82

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 11.516

PM7_Energy_Gap_ev 10.91

PM7_Global_Hardness_ev 5.455

PM7_Global_Softness_ev 0.18331805682859761

PM7_Chemical_Potential_ev -6.061

PM7_Electronigativity_ev 6.061

PM7_Back_Donation_Energy_ev -1.36375

PM7_Electrophilicity_ev 3.3671604949587532

OPENEYE_Name 2,2-dichloroethane-1,1-diol

SMILES C(C(Cl)Cl)(O)O

Canonical_SMILES OC(C(Cl)Cl)O

InChI 1/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H

InChI_3D 1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H

AuxInfo 1/0/N:2,1,5,6,3,4/E:(3,4)(5,6)/rA:10nCCOOClClHHHH/rB:s1;s1;s1;s2;s2;s1;s2;s3;s4;/rC:;1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-.5,0,0;1.5,0,0;-.433,-1.25,0;-.433,1.25,0;

Duplicates ChEBI34213

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34213.sdf

Formula	C₂H₄Cl₂O₂
MW	130.96
InChIKey	RUUBIFVWPACNLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.1008
PSA	40.46
MR	23.6436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.86481
PM7_Total_Energy_ev	-1424.32873
PM7_Electronic_Energy_ev	-4823.52016
PM7_Dipole_Debye	1.60713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.516
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	131.22
PM7_COSMO_Volue_cubic_ang	124.82
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	11.516
PM7_Energy_Gap_ev	10.91
PM7_Global_Hardness_ev	5.455
PM7_Global_Softness_ev	0.18331805682859761
PM7_Chemical_Potential_ev	-6.061
PM7_Electronigativity_ev	6.061
PM7_Back_Donation_Energy_ev	-1.36375
PM7_Electrophilicity_ev	3.3671604949587532
OPENEYE_Name	2,2-dichloroethane-1,1-diol
SMILES	C(C(Cl)Cl)(O)O
Canonical_SMILES	OC(C(Cl)Cl)O
InChI	1/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H
InChI_3D	1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H
AuxInfo	1/0/N:2,1,5,6,3,4/E:(3,4)(5,6)/rA:10nCCOOClClHHHH/rB:s1;s1;s1;s2;s2;s1;s2;s3;s4;/rC:;1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-.5,0,0;1.5,0,0;-.433,-1.25,0;-.433,1.25,0;
Duplicates	ChEBI34213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34213.sdf