CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189232 (103481)

Formula C₃H₃Cl₂O₂

MW 141.96

InChIKey NDUPDOJHUQKPAG-HZMBOTIGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 10

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 1.79

logP 1.2648

PSA 37.3

MR 27.9368

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.54046

PM7_Total_Energy_ev -1536.1172

PM7_Electronic_Energy_ev -5402.90293

PM7_Dipole_Debye 7.38652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.3

PM7_LUMO_Energy_ev 4.138

PM7_COSMO_Area_square_ang 141.71

PM7_COSMO_Volue_cubic_ang 138.9

PM7_Electron_Affinity_ev -4.138

PM7_Ionization_Energy_ev 5.3

PM7_Energy_Gap_ev 9.438

PM7_Global_Hardness_ev 4.719

PM7_Global_Softness_ev 0.21190930281839374

PM7_Chemical_Potential_ev -0.581

PM7_Electronigativity_ev 0.581

PM7_Back_Donation_Energy_ev -1.17975

PM7_Electrophilicity_ev 0.0357661580843399

OPENEYE_Name 2,2-dichloropropanoate

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

Canonical_SMILES OC(=O)C(Cl)(Cl)C

InChI 1/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)/p-1/fC3H3Cl2O2/q-1

InChI_3D 1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

AuxInfo 1/1/N:2,1,3,6,7,4,5/E:(4,5)(6,7)/F:m/E:m/rA:10nCCCO-OClClHHH/rB:;s1s2;s1;d1;s3;s3;s2;s2;s2;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.366,-.366,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI189232

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189232.sdf

Formula	C₃H₃Cl₂O₂
MW	141.96
InChIKey	NDUPDOJHUQKPAG-HZMBOTIGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	10
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	1.79
logP	1.2648
PSA	37.3
MR	27.9368
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.54046
PM7_Total_Energy_ev	-1536.1172
PM7_Electronic_Energy_ev	-5402.90293
PM7_Dipole_Debye	7.38652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.3
PM7_LUMO_Energy_ev	4.138
PM7_COSMO_Area_square_ang	141.71
PM7_COSMO_Volue_cubic_ang	138.9
PM7_Electron_Affinity_ev	-4.138
PM7_Ionization_Energy_ev	5.3
PM7_Energy_Gap_ev	9.438
PM7_Global_Hardness_ev	4.719
PM7_Global_Softness_ev	0.21190930281839374
PM7_Chemical_Potential_ev	-0.581
PM7_Electronigativity_ev	0.581
PM7_Back_Donation_Energy_ev	-1.17975
PM7_Electrophilicity_ev	0.0357661580843399
OPENEYE_Name	2,2-dichloropropanoate
SMILES	C(=O)(C(C)(Cl)Cl)[O-]
Canonical_SMILES	OC(=O)C(Cl)(Cl)C
InChI	1/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)/p-1/fC3H3Cl2O2/q-1
InChI_3D	1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
AuxInfo	1/1/N:2,1,3,6,7,4,5/E:(4,5)(6,7)/F:m/E:m/rA:10nCCCO-OClClHHH/rB:;s1s2;s1;d1;s3;s3;s2;s2;s2;/rC:;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1.366,-.366,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI189232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189232.sdf