CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195635_s0 (2538371)

Formula C₁₂H₈ClF₄NO₂

MW 309.65

InChIKey GPFRPHDCZFWMTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.3519

PSA 29.54

MR 66.668

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.70965

PM7_Total_Energy_ev -4487.47619

PM7_Electronic_Energy_ev -25293.5288

PM7_Dipole_Debye 5.4403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 278.93

PM7_COSMO_Volue_cubic_ang 308.75

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.3505

PM7_Electronigativity_ev 5.3505

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.4831305815792675

OPENEYE_Name (2~{S})-1-(3-chloro-4-fluoro-phenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one

SMILES c1cc(c(cc1N2C(=O)C=CC2OCC(F)(F)F)Cl)F

Canonical_SMILES O=C1C=C[C@@H](N1c1ccc(c(c1)Cl)F)OCC(F)(F)F

InChI 1/C12H8ClF4NO2/c13-8-5-7(1-2-9(8)14)18-10(19)3-4-11(18)20-6-12(15,16)17/h1-5,11H,6H2

InChI_3D 1S/C12H8ClF4NO2/c13-8-5-7(1-2-9(8)14)18-10(19)3-4-11(18)20-6-12(15,16)17/h1-5,11H,6H2/t11-/m0/s1

AuxInfo 1/0/N:1,2,7,8,3,11,4,6,5,9,10,12,20,16,17,18,19,13,14,15/E:(15,16,17)/rA:28cCCCCCCCCCCCCNOOFFFFClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;;s11;s4s9s10;d9;s10s11;s5;s12;s12;s12;s6;s1;s2;s3;s7;s8;s10;s11;s11;/rC:-.3668,3.0425,0;-.3727,4.0426,0;1.3683,3.0478,0;.4993,2.5426,0;.4963,4.5478,0;1.3712,4.0529,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;.4904,5.5477,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;2.2358,4.5555,0;-.7991,2.7913,0;-.8068,4.2906,0;1.8013,2.7978,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5195635_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195635_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195635_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195635_s0.sdf

Formula	C₁₂H₈ClF₄NO₂
MW	309.65
InChIKey	GPFRPHDCZFWMTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.3519
PSA	29.54
MR	66.668
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.70965
PM7_Total_Energy_ev	-4487.47619
PM7_Electronic_Energy_ev	-25293.5288
PM7_Dipole_Debye	5.4403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	278.93
PM7_COSMO_Volue_cubic_ang	308.75
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.3505
PM7_Electronigativity_ev	5.3505
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.4831305815792675
OPENEYE_Name	(2~{S})-1-(3-chloro-4-fluoro-phenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one
SMILES	c1cc(c(cc1N2C(=O)C=CC2OCC(F)(F)F)Cl)F
Canonical_SMILES	O=C1C=C[C@@H](N1c1ccc(c(c1)Cl)F)OCC(F)(F)F
InChI	1/C12H8ClF4NO2/c13-8-5-7(1-2-9(8)14)18-10(19)3-4-11(18)20-6-12(15,16)17/h1-5,11H,6H2
InChI_3D	1S/C12H8ClF4NO2/c13-8-5-7(1-2-9(8)14)18-10(19)3-4-11(18)20-6-12(15,16)17/h1-5,11H,6H2/t11-/m0/s1
AuxInfo	1/0/N:1,2,7,8,3,11,4,6,5,9,10,12,20,16,17,18,19,13,14,15/E:(15,16,17)/rA:28cCCCCCCCCCCCCNOOFFFFClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;;s11;s4s9s10;d9;s10s11;s5;s12;s12;s12;s6;s1;s2;s3;s7;s8;s10;s11;s11;/rC:-.3668,3.0425,0;-.3727,4.0426,0;1.3683,3.0478,0;.4993,2.5426,0;.4963,4.5478,0;1.3712,4.0529,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;4.0518,-.2732,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;.4904,5.5477,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;2.2358,4.5555,0;-.7991,2.7913,0;-.8068,4.2906,0;1.8013,2.7978,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5195635_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195635_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195635_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195635_s0.sdf