CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186086_p7 (2527916)

Formula C₉H₉BrF₂N

MW 249.08

InChIKey SGUWSJVKVPNXAI-YMMLTZKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 1.8251

PSA 27.64

MR 50.4891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.65512

PM7_Total_Energy_ev -2558.81607

PM7_Electronic_Energy_ev -12643.61649

PM7_Dipole_Debye 22.76244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.376

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 218.21

PM7_COSMO_Volue_cubic_ang 228.46

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 12.376

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -8.191

PM7_Electronigativity_ev 8.191

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 8.01582807646356

OPENEYE_Name [(1~{S},2~{R})-2-(4-bromo-2,5-difluoro-phenyl)cyclopropyl]ammonium

SMILES c1c(c(cc(c1F)Br)F)C2CC2[NH3+]

Canonical_SMILES Fc1cc(Br)c(cc1[C@H]1C[C@@H]1[NH3+])F

InChI 1/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/p+1/fC9H9BrF2N/h13H/q+1

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/p+1/t5-,9+/m1/s1

AuxInfo 1/1/N:1,7,2,3,8,6,5,4,9,13,12,11,10/F:m/rA:22cCCCCCCCCCN+FFBrHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;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;-2.5013,-2.8003,0;-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;-2.2508,-3.233,0;-2.7518,-2.3675,0;-2.9341,-3.0507,0;

Duplicates CHEMBL5186086_p7;CHEMBL5206551_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p7.sdf

Formula	C₉H₉BrF₂N
MW	249.08
InChIKey	SGUWSJVKVPNXAI-YMMLTZKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	1.8251
PSA	27.64
MR	50.4891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.65512
PM7_Total_Energy_ev	-2558.81607
PM7_Electronic_Energy_ev	-12643.61649
PM7_Dipole_Debye	22.76244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.376
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	218.21
PM7_COSMO_Volue_cubic_ang	228.46
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	12.376
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-8.191
PM7_Electronigativity_ev	8.191
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	8.01582807646356
OPENEYE_Name	[(1~{S},2~{R})-2-(4-bromo-2,5-difluoro-phenyl)cyclopropyl]ammonium
SMILES	c1c(c(cc(c1F)Br)F)C2CC2[NH3+]
Canonical_SMILES	Fc1cc(Br)c(cc1[C@H]1C[C@@H]1[NH3+])F
InChI	1/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/p+1/fC9H9BrF2N/h13H/q+1
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/p+1/t5-,9+/m1/s1
AuxInfo	1/1/N:1,7,2,3,8,6,5,4,9,13,12,11,10/F:m/rA:22cCCCCCCCCCN+FFBrHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;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;-2.5013,-2.8003,0;-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;-2.2508,-3.233,0;-2.7518,-2.3675,0;-2.9341,-3.0507,0;
Duplicates	CHEMBL5186086_p7;CHEMBL5206551_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186086_p7.sdf