CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00228_s0 (170)

Formula C₃H₂ClF₅O

MW 184.5

InChIKey JPGQOUSTVILISH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

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 2.5

logP 2.3528

PSA 9.23

MR 22.709

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.7321

PM7_Total_Energy_ev -3286.62302

PM7_Electronic_Energy_ev -11932.77086

PM7_Dipole_Debye 0.55351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.845

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 158.53

PM7_COSMO_Volue_cubic_ang 154.08

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 11.845

PM7_Energy_Gap_ev 11.143

PM7_Global_Hardness_ev 5.5715

PM7_Global_Softness_ev 0.17948487839899488

PM7_Chemical_Potential_ev -6.2735

PM7_Electronigativity_ev 6.2735

PM7_Back_Donation_Energy_ev -1.392875

PM7_Electrophilicity_ev 3.5319754330072692

OPENEYE_Name (2~{R})-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane

SMILES C(C(OC(F)F)(F)F)(F)Cl

Canonical_SMILES FC(OC([C@@H](Cl)F)(F)F)F

InChI 1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H

InChI_3D 1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1

AuxInfo 1/0/N:1,2,3,10,5,6,7,8,9,4/E:(6,7)(8,9)/rA:12cCCCOFFFFFClHH/rB:;s1;s2s3;s1;s2;s2;s3;s3;s1;s1;s2;/rC:;3,0,0;1,0,0;2,0,0;0,-1,0;3,1,0;3,-1,0;1,1,0;1,-1,0;0,1,0;-.5,0,0;3.5,0,0;

Duplicates DB00228_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00228_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00228_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00228_s0.sdf

Formula	C₃H₂ClF₅O
MW	184.5
InChIKey	JPGQOUSTVILISH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
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	2.5
logP	2.3528
PSA	9.23
MR	22.709
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.7321
PM7_Total_Energy_ev	-3286.62302
PM7_Electronic_Energy_ev	-11932.77086
PM7_Dipole_Debye	0.55351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.845
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	158.53
PM7_COSMO_Volue_cubic_ang	154.08
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	11.845
PM7_Energy_Gap_ev	11.143
PM7_Global_Hardness_ev	5.5715
PM7_Global_Softness_ev	0.17948487839899488
PM7_Chemical_Potential_ev	-6.2735
PM7_Electronigativity_ev	6.2735
PM7_Back_Donation_Energy_ev	-1.392875
PM7_Electrophilicity_ev	3.5319754330072692
OPENEYE_Name	(2~{R})-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoro-ethane
SMILES	C(C(OC(F)F)(F)F)(F)Cl
Canonical_SMILES	FC(OC([C@@H](Cl)F)(F)F)F
InChI	1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
InChI_3D	1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H/t1-/m0/s1
AuxInfo	1/0/N:1,2,3,10,5,6,7,8,9,4/E:(6,7)(8,9)/rA:12cCCCOFFFFFClHH/rB:;s1;s2s3;s1;s2;s2;s3;s3;s1;s1;s2;/rC:;3,0,0;1,0,0;2,0,0;0,-1,0;3,1,0;3,-1,0;1,1,0;1,-1,0;0,1,0;-.5,0,0;3.5,0,0;
Duplicates	DB00228_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00228_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00228_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00228_s0.sdf