CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34032 (10622)

Formula C₂H₂Cl₂O

MW 112.94

InChIKey DPVAHOUXGQHEOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.148

PSA 12.53

MR 20.329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.0815

PM7_Total_Energy_ev -1100.14624

PM7_Electronic_Energy_ev -3238.36194

PM7_Dipole_Debye 2.04689

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.237

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 118.39

PM7_COSMO_Volue_cubic_ang 107.12

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 11.237

PM7_Energy_Gap_ev 10.56

PM7_Global_Hardness_ev 5.28

PM7_Global_Softness_ev 0.1893939393939394

PM7_Chemical_Potential_ev -5.957

PM7_Electronigativity_ev 5.957

PM7_Back_Donation_Energy_ev -1.32

PM7_Electrophilicity_ev 3.3604023674242423

OPENEYE_Name 2,2-dichlorooxirane

SMILES C1C(O1)(Cl)Cl

Canonical_SMILES ClC1(Cl)OC1

InChI 1/C2H2Cl2O/c3-2(4)1-5-2/h1H2

InChI_3D 1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2

AuxInfo 1/0/N:1,2,4,5,3/E:(3,4)/rA:7nCCOClClHH/rB:s1;s1s2;s2;s2;s1;s1;/rC:;1,0,0;.5,.8682,0;1.9399,.3413,0;1.1733,-.9849,0;-.0866,-.4924,0;-.47,.1707,0;

Duplicates ChEBI34032

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34032.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34032.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34032.sdf

Formula	C₂H₂Cl₂O
MW	112.94
InChIKey	DPVAHOUXGQHEOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.148
PSA	12.53
MR	20.329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.0815
PM7_Total_Energy_ev	-1100.14624
PM7_Electronic_Energy_ev	-3238.36194
PM7_Dipole_Debye	2.04689
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.237
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	118.39
PM7_COSMO_Volue_cubic_ang	107.12
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	11.237
PM7_Energy_Gap_ev	10.56
PM7_Global_Hardness_ev	5.28
PM7_Global_Softness_ev	0.1893939393939394
PM7_Chemical_Potential_ev	-5.957
PM7_Electronigativity_ev	5.957
PM7_Back_Donation_Energy_ev	-1.32
PM7_Electrophilicity_ev	3.3604023674242423
OPENEYE_Name	2,2-dichlorooxirane
SMILES	C1C(O1)(Cl)Cl
Canonical_SMILES	ClC1(Cl)OC1
InChI	1/C2H2Cl2O/c3-2(4)1-5-2/h1H2
InChI_3D	1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2
AuxInfo	1/0/N:1,2,4,5,3/E:(3,4)/rA:7nCCOClClHH/rB:s1;s1s2;s2;s2;s1;s1;/rC:;1,0,0;.5,.8682,0;1.9399,.3413,0;1.1733,-.9849,0;-.0866,-.4924,0;-.47,.1707,0;
Duplicates	ChEBI34032
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34032.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34032.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34032.sdf