CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34266_s0 (10817)

Formula C₄H₆ClF₃O

MW 162.54

InChIKey WOKICPFFJCXEDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 2.3

logP 2.1501

PSA 9.23

MR 27.414

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.993

PM7_Total_Energy_ev -2532.06844

PM7_Electronic_Energy_ev -9644.34854

PM7_Dipole_Debye 2.46078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.394

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 166.38

PM7_COSMO_Volue_cubic_ang 160.55

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 11.394

PM7_Energy_Gap_ev 11.066

PM7_Global_Hardness_ev 5.533

PM7_Global_Softness_ev 0.1807337791433219

PM7_Chemical_Potential_ev -5.861

PM7_Electronigativity_ev 5.861

PM7_Back_Donation_Energy_ev -1.38325

PM7_Electrophilicity_ev 3.1042220314476774

OPENEYE_Name (2~{S})-2-chloro-1-ethoxy-1,1,2-trifluoro-ethane

SMILES CCOC(C(F)Cl)(F)F

Canonical_SMILES CCOC([C@H](Cl)F)(F)F

InChI 1/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3

InChI_3D 1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:1,2,3,4,9,6,7,8,5/E:(7,8)/rA:15cCCCCOFFFClHHHHHH/rB:s1;;s3;s2s4;s3;s4;s4;s3;s1;s1;s1;s2;s2;s3;/rC:;0,1,0;0,4,0;0,3,0;0,2,0;-1,4,0;1,3,0;-1,3,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;0,4.5,0;

Duplicates ChEBI34266_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34266_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34266_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34266_s0.sdf

Formula	C₄H₆ClF₃O
MW	162.54
InChIKey	WOKICPFFJCXEDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	2.3
logP	2.1501
PSA	9.23
MR	27.414
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.993
PM7_Total_Energy_ev	-2532.06844
PM7_Electronic_Energy_ev	-9644.34854
PM7_Dipole_Debye	2.46078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.394
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	166.38
PM7_COSMO_Volue_cubic_ang	160.55
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	11.394
PM7_Energy_Gap_ev	11.066
PM7_Global_Hardness_ev	5.533
PM7_Global_Softness_ev	0.1807337791433219
PM7_Chemical_Potential_ev	-5.861
PM7_Electronigativity_ev	5.861
PM7_Back_Donation_Energy_ev	-1.38325
PM7_Electrophilicity_ev	3.1042220314476774
OPENEYE_Name	(2~{S})-2-chloro-1-ethoxy-1,1,2-trifluoro-ethane
SMILES	CCOC(C(F)Cl)(F)F
Canonical_SMILES	CCOC([C@H](Cl)F)(F)F
InChI	1/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3
InChI_3D	1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:1,2,3,4,9,6,7,8,5/E:(7,8)/rA:15cCCCCOFFFClHHHHHH/rB:s1;;s3;s2s4;s3;s4;s4;s3;s1;s1;s1;s2;s2;s3;/rC:;0,1,0;0,4,0;0,3,0;0,2,0;-1,4,0;1,3,0;-1,3,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;0,4.5,0;
Duplicates	ChEBI34266_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34266_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34266_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34266_s0.sdf