CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189153_s0 (103405)

Formula C₃H₂Cl₂O₃

MW 156.95

InChIKey BETICXVUVYXEJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.283

PSA 35.53

MR 26.772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.08224

PM7_Total_Energy_ev -1814.6697

PM7_Electronic_Energy_ev -6837.85461

PM7_Dipole_Debye 3.83191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.706

PM7_LUMO_Energy_ev -0.92

PM7_COSMO_Area_square_ang 143.93

PM7_COSMO_Volue_cubic_ang 138.39

PM7_Electron_Affinity_ev 0.92

PM7_Ionization_Energy_ev 11.706

PM7_Energy_Gap_ev 10.786

PM7_Global_Hardness_ev 5.393

PM7_Global_Softness_ev 0.18542555164101612

PM7_Chemical_Potential_ev -6.313

PM7_Electronigativity_ev 6.313

PM7_Back_Donation_Energy_ev -1.34825

PM7_Electrophilicity_ev 3.694972093454478

OPENEYE_Name (4~{R},5~{S})-4,5-dichloro-1,3-dioxolan-2-one

SMILES C1(=O)OC(C(O1)Cl)Cl

Canonical_SMILES Cl[C@@H]1OC(=O)O[C@@H]1Cl

InChI 1/C3H2Cl2O3/c4-1-2(5)8-3(6)7-1/h1-2H

InChI_3D 1S/C3H2Cl2O3/c4-1-2(5)8-3(6)7-1/h1-2H/t1-,2+

AuxInfo 1/0/N:2,3,1,7,8,4,5,6/E:(1,2)(4,5)(7,8)/rA:10cCCCOOOClClHH/rB:;s2;d1;s1s2;s1s3;s2;s3;s2;s3;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.1036,-.9946,0;-1.2203,.5457,0;-.4893,-.1031,0;-.5571,1.3846,0;

Duplicates ChEBI189153_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189153_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189153_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189153_s0.sdf

Formula	C₃H₂Cl₂O₃
MW	156.95
InChIKey	BETICXVUVYXEJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.283
PSA	35.53
MR	26.772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.08224
PM7_Total_Energy_ev	-1814.6697
PM7_Electronic_Energy_ev	-6837.85461
PM7_Dipole_Debye	3.83191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.706
PM7_LUMO_Energy_ev	-0.92
PM7_COSMO_Area_square_ang	143.93
PM7_COSMO_Volue_cubic_ang	138.39
PM7_Electron_Affinity_ev	0.92
PM7_Ionization_Energy_ev	11.706
PM7_Energy_Gap_ev	10.786
PM7_Global_Hardness_ev	5.393
PM7_Global_Softness_ev	0.18542555164101612
PM7_Chemical_Potential_ev	-6.313
PM7_Electronigativity_ev	6.313
PM7_Back_Donation_Energy_ev	-1.34825
PM7_Electrophilicity_ev	3.694972093454478
OPENEYE_Name	(4~{R},5~{S})-4,5-dichloro-1,3-dioxolan-2-one
SMILES	C1(=O)OC(C(O1)Cl)Cl
Canonical_SMILES	Cl[C@@H]1OC(=O)O[C@@H]1Cl
InChI	1/C3H2Cl2O3/c4-1-2(5)8-3(6)7-1/h1-2H
InChI_3D	1S/C3H2Cl2O3/c4-1-2(5)8-3(6)7-1/h1-2H/t1-,2+
AuxInfo	1/0/N:2,3,1,7,8,4,5,6/E:(1,2)(4,5)(7,8)/rA:10cCCCOOOClClHH/rB:;s2;d1;s1s2;s1s3;s2;s3;s2;s3;/rC:1.3131,.9519,0;;-.3065,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;.1036,-.9946,0;-1.2203,.5457,0;-.4893,-.1031,0;-.5571,1.3846,0;
Duplicates	ChEBI189153_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189153_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189153_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189153_s0.sdf