CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186086_p0 (2527915)

Formula C₉H₈BrF₂N

MW 248.07

InChIKey SGUWSJVKVPNXAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.2422

PSA 26.02

MR 49.2314

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.29417

PM7_Total_Energy_ev -2552.21161

PM7_Electronic_Energy_ev -12363.75952

PM7_Dipole_Debye 1.63299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 216.89

PM7_COSMO_Volue_cubic_ang 227.72

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 3.224362254229538

OPENEYE_Name (1~{S},2~{R})-2-(4-bromo-2,5-difluoro-phenyl)cyclopropanamine

SMILES c1c(c(cc(c1F)Br)F)C2CC2N

Canonical_SMILES N[C@H]1C[C@@H]1c1cc(F)c(cc1F)Br

InChI 1/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2

InChI_3D 1S/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/t5-,9+/m1/s1

AuxInfo 1/0/N:1,7,2,3,8,6,5,4,9,13,12,11,10/rA:21cCCCCCCCCCNFFBrHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.3413,-2.6899,0;0,-1.75,0;-.9867,-1.9236,0;-1.8522,-2.4246,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.0919,-2.9395,0;-.6622,-3.0734,0;.4924,-1.8366,0;-1.1579,-1.4538,0;-1.8517,-2.9246,0;-2.2855,-2.175,0;

Duplicates CHEMBL5186086_p0;CHEMBL5206551_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p0.sdf

Formula	C₉H₈BrF₂N
MW	248.07
InChIKey	SGUWSJVKVPNXAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.2422
PSA	26.02
MR	49.2314
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.29417
PM7_Total_Energy_ev	-2552.21161
PM7_Electronic_Energy_ev	-12363.75952
PM7_Dipole_Debye	1.63299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	216.89
PM7_COSMO_Volue_cubic_ang	227.72
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	3.224362254229538
OPENEYE_Name	(1~{S},2~{R})-2-(4-bromo-2,5-difluoro-phenyl)cyclopropanamine
SMILES	c1c(c(cc(c1F)Br)F)C2CC2N
Canonical_SMILES	N[C@H]1C[C@@H]1c1cc(F)c(cc1F)Br
InChI	1/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2
InChI_3D	1S/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/t5-,9+/m1/s1
AuxInfo	1/0/N:1,7,2,3,8,6,5,4,9,13,12,11,10/rA:21cCCCCCCCCCNFFBrHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.3413,-2.6899,0;0,-1.75,0;-.9867,-1.9236,0;-1.8522,-2.4246,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.0919,-2.9395,0;-.6622,-3.0734,0;.4924,-1.8366,0;-1.1579,-1.4538,0;-1.8517,-2.9246,0;-2.2855,-2.175,0;
Duplicates	CHEMBL5186086_p0;CHEMBL5206551_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p0.sdf