CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104465 (4641)

Formula C₁₀H₅F₅O

MW 236.15

InChIKey LJTUGPUDRVTUAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.9843

PSA 17.07

MR 46.137

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.53568

PM7_Total_Energy_ev -3918.11773

PM7_Electronic_Energy_ev -17953.89525

PM7_Dipole_Debye 2.47135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -1.891

PM7_COSMO_Area_square_ang 227.66

PM7_COSMO_Volue_cubic_ang 232.98

PM7_Electron_Affinity_ev 1.891

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -6.196

PM7_Electronigativity_ev 6.196

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 4.45881718931475

OPENEYE_Name (~{E})-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one

SMILES c1(c(c(c(c(c1F)F)F)F)F)C=CC(=O)C

Canonical_SMILES CC(=O)/C=Cc1c(F)c(F)c(c(c1F)F)F

InChI 1/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3

InChI_3D 1S/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,9,1,2,3,4,5,6,12,13,14,15,16,11/E:(6,7)(8,9)(11,12)(13,14)/rA:21nCCCCCCCCCCOFFFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s1;w7;s8;s9;d9;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;

Duplicates CHEMBL104465

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104465.sdf

Formula	C₁₀H₅F₅O
MW	236.15
InChIKey	LJTUGPUDRVTUAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.9843
PSA	17.07
MR	46.137
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.53568
PM7_Total_Energy_ev	-3918.11773
PM7_Electronic_Energy_ev	-17953.89525
PM7_Dipole_Debye	2.47135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-1.891
PM7_COSMO_Area_square_ang	227.66
PM7_COSMO_Volue_cubic_ang	232.98
PM7_Electron_Affinity_ev	1.891
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-6.196
PM7_Electronigativity_ev	6.196
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	4.45881718931475
OPENEYE_Name	(~{E})-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=Cc1c(F)c(F)c(c(c1F)F)F
InChI	1/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3
InChI_3D	1S/C10H5F5O/c1-4(16)2-3-5-6(11)8(13)10(15)9(14)7(5)12/h2-3H,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,9,1,2,3,4,5,6,12,13,14,15,16,11/E:(6,7)(8,9)(11,12)(13,14)/rA:21nCCCCCCCCCCOFFFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s1;w7;s8;s9;d9;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;0,-3,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;
Duplicates	CHEMBL104465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104465.sdf