CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186566 (101081)

Formula C₃H₂Cl₂O₂

MW 140.95

InChIKey HYODZVPUCNBWNY-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 8

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 1.23

logP 1.39

PSA 37.3

MR 27.4248

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.75513

PM7_Total_Energy_ev -1519.53952

PM7_Electronic_Energy_ev -5071.06374

PM7_Dipole_Debye 1.48729

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 142.65

PM7_COSMO_Volue_cubic_ang 133.19

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 9.633

PM7_Global_Hardness_ev 4.8165

PM7_Global_Softness_ev 0.2076196408180214

PM7_Chemical_Potential_ev -6.1005

PM7_Electronigativity_ev 6.1005

PM7_Back_Donation_Energy_ev -1.204125

PM7_Electrophilicity_ev 3.863396683276238

OPENEYE_Name 3,3-dichloroprop-2-enoic acid

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

Canonical_SMILES ClC(=CC(=O)O)Cl

InChI 1/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)/f/h6H

InChI_3D 1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)

AuxInfo 1/1/N:1,2,3,6,7,4,5/E:(4,5)(6,7)/F:1,2,3,6,7,5,4/E:(4,5)/rA:9nCCCOOClClHH/rB:d1;s1;d3;s3;s2;s2;s1;s5;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-.25,2.1651,0;

Duplicates ChEBI186566

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186566.sdf

Formula	C₃H₂Cl₂O₂
MW	140.95
InChIKey	HYODZVPUCNBWNY-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	8
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	1.23
logP	1.39
PSA	37.3
MR	27.4248
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.75513
PM7_Total_Energy_ev	-1519.53952
PM7_Electronic_Energy_ev	-5071.06374
PM7_Dipole_Debye	1.48729
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	142.65
PM7_COSMO_Volue_cubic_ang	133.19
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	9.633
PM7_Global_Hardness_ev	4.8165
PM7_Global_Softness_ev	0.2076196408180214
PM7_Chemical_Potential_ev	-6.1005
PM7_Electronigativity_ev	6.1005
PM7_Back_Donation_Energy_ev	-1.204125
PM7_Electrophilicity_ev	3.863396683276238
OPENEYE_Name	3,3-dichloroprop-2-enoic acid
SMILES	C(=C(Cl)Cl)C(=O)O
Canonical_SMILES	ClC(=CC(=O)O)Cl
InChI	1/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)/f/h6H
InChI_3D	1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)
AuxInfo	1/1/N:1,2,3,6,7,4,5/E:(4,5)(6,7)/F:1,2,3,6,7,5,4/E:(4,5)/rA:9nCCCOOClClHH/rB:d1;s1;d3;s3;s2;s2;s1;s5;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-.25,2.1651,0;
Duplicates	ChEBI186566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186566.sdf