CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00753_s0 (848)

Formula C₃H₂ClF₅O

MW 184.5

InChIKey PIWKPBJCKXDKJR-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 2

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 2.48

logP 2.3528

PSA 9.23

MR 22.709

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.2154

PM7_Total_Energy_ev -3286.68741

PM7_Electronic_Energy_ev -11768.6344

PM7_Dipole_Debye 2.30576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.973

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 158.47

PM7_COSMO_Volue_cubic_ang 155.18

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 11.973

PM7_Energy_Gap_ev 11.147

PM7_Global_Hardness_ev 5.5735

PM7_Global_Softness_ev 0.17942047187584104

PM7_Chemical_Potential_ev -6.3995

PM7_Electronigativity_ev 6.3995

PM7_Back_Donation_Energy_ev -1.393375

PM7_Electrophilicity_ev 3.673957140934781

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

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

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

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

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

AuxInfo 1/0/N:1,2,3,10,5,6,7,8,9,4/E:(5,6)(7,8,9)/rA:12cCCCOFFFFFClHH/rB:;s1;s1s2;s2;s2;s3;s3;s3;s1;s1;s2;/rC:;-2,0,0;1,0,0;-1,0,0;-2,-1,0;-2,1,0;1,1,0;1,-1,0;2,0,0;0,-1,0;0,.5,0;-2.5,0,0;

Duplicates DB00753_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00753_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00753_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00753_s0.sdf

Formula	C₃H₂ClF₅O
MW	184.5
InChIKey	PIWKPBJCKXDKJR-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	2
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	2.48
logP	2.3528
PSA	9.23
MR	22.709
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.2154
PM7_Total_Energy_ev	-3286.68741
PM7_Electronic_Energy_ev	-11768.6344
PM7_Dipole_Debye	2.30576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.973
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	158.47
PM7_COSMO_Volue_cubic_ang	155.18
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	11.973
PM7_Energy_Gap_ev	11.147
PM7_Global_Hardness_ev	5.5735
PM7_Global_Softness_ev	0.17942047187584104
PM7_Chemical_Potential_ev	-6.3995
PM7_Electronigativity_ev	6.3995
PM7_Back_Donation_Energy_ev	-1.393375
PM7_Electrophilicity_ev	3.673957140934781
OPENEYE_Name	(2~{R})-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane
SMILES	C(C(F)(F)F)(OC(F)F)Cl
Canonical_SMILES	FC(O[C@@H](C(F)(F)F)Cl)F
InChI	1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
InChI_3D	1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1
AuxInfo	1/0/N:1,2,3,10,5,6,7,8,9,4/E:(5,6)(7,8,9)/rA:12cCCCOFFFFFClHH/rB:;s1;s1s2;s2;s2;s3;s3;s3;s1;s1;s2;/rC:;-2,0,0;1,0,0;-1,0,0;-2,-1,0;-2,1,0;1,1,0;1,-1,0;2,0,0;0,-1,0;0,.5,0;-2.5,0,0;
Duplicates	DB00753_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00753_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00753_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00753_s0.sdf