CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199910_s0 (2542902)

Formula C₁₃H₈ClF₆NO₂

MW 359.66

InChIKey ZHQPYEKNSIRHHS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

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 4

logP 4.1437

PSA 29.54

MR 71.708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.41506

PM7_Total_Energy_ev -5542.08985

PM7_Electronic_Energy_ev -33763.68914

PM7_Dipole_Debye 3.5694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 297.59

PM7_COSMO_Volue_cubic_ang 342.35

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.365

PM7_Electronigativity_ev 5.365

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.5862478195863443

OPENEYE_Name (2~{R})-1-(4-chlorophenyl)-2-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2~{H}-pyrrol-5-one

SMILES c1cc(ccc1N2C(=O)C=CC2OC(C(F)(F)F)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)N1[C@@H](C=CC1=O)OC(C(F)(F)F)C(F)(F)F

InChI 1/C13H8ClF6NO2/c14-7-1-3-8(4-2-7)21-9(22)5-6-10(21)23-11(12(15,16)17)13(18,19)20/h1-6,10-11H

InChI_3D 1S/C13H8ClF6NO2/c14-7-1-3-8(4-2-7)21-9(22)5-6-10(21)23-11(12(15,16)17)13(18,19)20/h1-6,10-11H/t10-/m1/s1

AuxInfo 1/0/N:3,4,1,2,7,8,6,5,9,10,11,12,13,23,17,18,19,20,21,22,14,15,16/E:(1,2)(3,4)(12,13)(15,16,17,18,19,20)/rA:31cCCCCCCCCCCCCCNOOFFFFFFClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s11;s11;s5s9s10;d9;s10s11;s12;s12;s12;s13;s13;s13;s6;s1;s2;s3;s4;s7;s8;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;4.0518,-.2732,0;3.5473,1.048,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;4.4601,.6397,0;2.6345,1.4563,0;3.9556,1.9608,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;2.9348,-.3213,0;

Duplicates CHEMBL5199910_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.sdf

Formula	C₁₃H₈ClF₆NO₂
MW	359.66
InChIKey	ZHQPYEKNSIRHHS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
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	4
logP	4.1437
PSA	29.54
MR	71.708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.41506
PM7_Total_Energy_ev	-5542.08985
PM7_Electronic_Energy_ev	-33763.68914
PM7_Dipole_Debye	3.5694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	297.59
PM7_COSMO_Volue_cubic_ang	342.35
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.365
PM7_Electronigativity_ev	5.365
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.5862478195863443
OPENEYE_Name	(2~{R})-1-(4-chlorophenyl)-2-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2~{H}-pyrrol-5-one
SMILES	c1cc(ccc1N2C(=O)C=CC2OC(C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)N1[C@@H](C=CC1=O)OC(C(F)(F)F)C(F)(F)F
InChI	1/C13H8ClF6NO2/c14-7-1-3-8(4-2-7)21-9(22)5-6-10(21)23-11(12(15,16)17)13(18,19)20/h1-6,10-11H
InChI_3D	1S/C13H8ClF6NO2/c14-7-1-3-8(4-2-7)21-9(22)5-6-10(21)23-11(12(15,16)17)13(18,19)20/h1-6,10-11H/t10-/m1/s1
AuxInfo	1/0/N:3,4,1,2,7,8,6,5,9,10,11,12,13,23,17,18,19,20,21,22,14,15,16/E:(1,2)(3,4)(12,13)(15,16,17,18,19,20)/rA:31cCCCCCCCCCCCCCNOOFFFFFFClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s11;s11;s5s9s10;d9;s10s11;s12;s12;s12;s13;s13;s13;s6;s1;s2;s3;s4;s7;s8;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;4.0518,-.2732,0;3.5473,1.048,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;4.4601,.6397,0;2.6345,1.4563,0;3.9556,1.9608,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;2.9348,-.3213,0;
Duplicates	CHEMBL5199910_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.sdf