CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194408_s0 (2537019)

Formula C₁₂H₉BrF₃NO₂

MW 336.11

InChIKey RLBPAAIJEZQLDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

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 3.31

logP 3.3219

PSA 29.54

MR 69.4

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.98083

PM7_Total_Energy_ev -3990.76466

PM7_Electronic_Energy_ev -22752.31993

PM7_Dipole_Debye 5.60314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 280.62

PM7_COSMO_Volue_cubic_ang 306.75

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.2910666332665333

OPENEYE_Name (2~{S})-1-(4-bromophenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one

SMILES c1cc(ccc1N2C(=O)C=CC2OCC(F)(F)F)Br

Canonical_SMILES Brc1ccc(cc1)N1[C@@H](OCC(F)(F)F)C=CC1=O

InChI 1/C12H9BrF3NO2/c13-8-1-3-9(4-2-8)17-10(18)5-6-11(17)19-7-12(14,15)16/h1-6,11H,7H2

InChI_3D 1S/C12H9BrF3NO2/c13-8-1-3-9(4-2-8)17-10(18)5-6-11(17)19-7-12(14,15)16/h1-6,11H,7H2/t11-/m0/s1

AuxInfo 1/0/N:3,4,1,2,7,8,11,6,5,9,10,12,19,16,17,18,13,14,15/E:(1,2)(3,4)(14,15,16)/rA:28cCCCCCCCCCCCCNOOFFFBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s11;s5s9s10;d9;s10s11;s12;s12;s12;s6;s1;s2;s3;s4;s7;s8;s10;s11;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;.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;.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;3.3431,.5916,0;2.9348,-.3213,0;

Duplicates CHEMBL5194408_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194408_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194408_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194408_s0.sdf

Formula	C₁₂H₉BrF₃NO₂
MW	336.11
InChIKey	RLBPAAIJEZQLDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
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	3.31
logP	3.3219
PSA	29.54
MR	69.4
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.98083
PM7_Total_Energy_ev	-3990.76466
PM7_Electronic_Energy_ev	-22752.31993
PM7_Dipole_Debye	5.60314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	280.62
PM7_COSMO_Volue_cubic_ang	306.75
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.2910666332665333
OPENEYE_Name	(2~{S})-1-(4-bromophenyl)-2-(2,2,2-trifluoroethoxy)-2~{H}-pyrrol-5-one
SMILES	c1cc(ccc1N2C(=O)C=CC2OCC(F)(F)F)Br
Canonical_SMILES	Brc1ccc(cc1)N1[C@@H](OCC(F)(F)F)C=CC1=O
InChI	1/C12H9BrF3NO2/c13-8-1-3-9(4-2-8)17-10(18)5-6-11(17)19-7-12(14,15)16/h1-6,11H,7H2
InChI_3D	1S/C12H9BrF3NO2/c13-8-1-3-9(4-2-8)17-10(18)5-6-11(17)19-7-12(14,15)16/h1-6,11H,7H2/t11-/m0/s1
AuxInfo	1/0/N:3,4,1,2,7,8,11,6,5,9,10,12,19,16,17,18,13,14,15/E:(1,2)(3,4)(14,15,16)/rA:28cCCCCCCCCCCCCNOOFFFBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s11;s5s9s10;d9;s10s11;s12;s12;s12;s6;s1;s2;s3;s4;s7;s8;s10;s11;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;.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;.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;3.3431,.5916,0;2.9348,-.3213,0;
Duplicates	CHEMBL5194408_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194408_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194408_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194408_s0.sdf