CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197683_p0 (2540580)

Formula C₉H₉BrFN

MW 230.08

InChIKey XEDSGSRYSSNECI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

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 2.35

logP 3.1031

PSA 26.02

MR 49.2734

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.90791

PM7_Total_Energy_ev -2100.07023

PM7_Electronic_Energy_ev -10517.62332

PM7_Dipole_Debye 2.39527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 208.48

PM7_COSMO_Volue_cubic_ang 219.54

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 8.943

PM7_Global_Hardness_ev 4.4715

PM7_Global_Softness_ev 0.22363860002236385

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.117875

PM7_Electrophilicity_ev 2.9421637314100413

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

SMILES c1cc(c(cc1C2CC2N)F)Br

Canonical_SMILES N[C@@H]1C[C@@H]1c1ccc(c(c1)F)Br

InChI 1/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2

InChI_3D 1S/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/t6-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,7,4,8,6,5,9,12,11,10/rA:21cCCCCCCCCCNFBrHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.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;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;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 CHEMBL5197683_p0;CHEMBL5204816_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p0.sdf

Formula	C₉H₉BrFN
MW	230.08
InChIKey	XEDSGSRYSSNECI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
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	2.35
logP	3.1031
PSA	26.02
MR	49.2734
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.90791
PM7_Total_Energy_ev	-2100.07023
PM7_Electronic_Energy_ev	-10517.62332
PM7_Dipole_Debye	2.39527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	208.48
PM7_COSMO_Volue_cubic_ang	219.54
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	8.943
PM7_Global_Hardness_ev	4.4715
PM7_Global_Softness_ev	0.22363860002236385
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.117875
PM7_Electrophilicity_ev	2.9421637314100413
OPENEYE_Name	(1~{R},2~{R})-2-(4-bromo-3-fluoro-phenyl)cyclopropanamine
SMILES	c1cc(c(cc1C2CC2N)F)Br
Canonical_SMILES	N[C@@H]1C[C@@H]1c1ccc(c(c1)F)Br
InChI	1/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2
InChI_3D	1S/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/t6-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,7,4,8,6,5,9,12,11,10/rA:21cCCCCCCCCCNFBrHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.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;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;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	CHEMBL5197683_p0;CHEMBL5204816_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p0.sdf