CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196815_p0 (2539647)

Formula C₉H₈BrF₂N

MW 248.07

InChIKey VEESSMHTAMEHGS-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 -39.36556

PM7_Total_Energy_ev -2552.17841

PM7_Electronic_Energy_ev -12230.5286

PM7_Dipole_Debye 4.40873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 218.07

PM7_COSMO_Volue_cubic_ang 226.81

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 8.896

PM7_Global_Hardness_ev 4.448

PM7_Global_Softness_ev 0.22482014388489208

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.112

PM7_Electrophilicity_ev 3.107752248201439

OPENEYE_Name (1~{S},2~{R})-2-(4-bromo-3,5-difluoro-phenyl)cyclopropanamine

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

Canonical_SMILES N[C@H]1C[C@@H]1c1cc(F)c(c(c1)F)Br

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

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

AuxInfo 1/0/N:1,2,7,3,8,4,5,9,6,13,11,12,10/E:(1,2)(6,7)(11,12)/rA:21cCCCCCCCCCNFFBrHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;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;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.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 CHEMBL5196815_p0;CHEMBL5201156_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p0.sdf

Formula	C₉H₈BrF₂N
MW	248.07
InChIKey	VEESSMHTAMEHGS-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	-39.36556
PM7_Total_Energy_ev	-2552.17841
PM7_Electronic_Energy_ev	-12230.5286
PM7_Dipole_Debye	4.40873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	218.07
PM7_COSMO_Volue_cubic_ang	226.81
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	8.896
PM7_Global_Hardness_ev	4.448
PM7_Global_Softness_ev	0.22482014388489208
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.112
PM7_Electrophilicity_ev	3.107752248201439
OPENEYE_Name	(1~{S},2~{R})-2-(4-bromo-3,5-difluoro-phenyl)cyclopropanamine
SMILES	c1c(cc(c(c1F)Br)F)C2CC2N
Canonical_SMILES	N[C@H]1C[C@@H]1c1cc(F)c(c(c1)F)Br
InChI	1/C9H8BrF2N/c10-9-6(11)1-4(2-7(9)12)5-3-8(5)13/h1-2,5,8H,3,13H2
InChI_3D	1S/C9H8BrF2N/c10-9-6(11)1-4(2-7(9)12)5-3-8(5)13/h1-2,5,8H,3,13H2/t5-,8+/m1/s1
AuxInfo	1/0/N:1,2,7,3,8,4,5,9,6,13,11,12,10/E:(1,2)(6,7)(11,12)/rA:21cCCCCCCCCCNFFBrHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;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;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.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	CHEMBL5196815_p0;CHEMBL5201156_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p0.sdf