CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196815_p7 (2539648)

Formula C₉H₉BrF₂N

MW 249.08

InChIKey VEESSMHTAMEHGS-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 119.22378

PM7_Total_Energy_ev -2558.62389

PM7_Electronic_Energy_ev -12489.99013

PM7_Dipole_Debye 25.44046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.244

PM7_LUMO_Energy_ev -4.188

PM7_COSMO_Area_square_ang 220.17

PM7_COSMO_Volue_cubic_ang 229.01

PM7_Electron_Affinity_ev 4.188

PM7_Ionization_Energy_ev 12.244

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -8.216

PM7_Electronigativity_ev 8.216

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 8.37917775571003

OPENEYE_Name [(1~{S},2~{R})-2-(4-bromo-3,5-difluoro-phenyl)cyclopropyl]ammonium

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

Canonical_SMILES [NH3+][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/p+1/fC9H9BrF2N/h13H/q+1

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/p+1/t5-,8+/m1/s1

AuxInfo 1/1/N:1,2,7,3,8,4,5,9,6,13,11,12,10/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:22cCCCCCCCCCN+FFBrHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;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;-2.5013,-2.8003,0;-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;-2.2508,-3.233,0;-2.7518,-2.3675,0;-2.9341,-3.0507,0;

Duplicates CHEMBL5196815_p7;CHEMBL5201156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p7.sdf

Formula	C₉H₉BrF₂N
MW	249.08
InChIKey	VEESSMHTAMEHGS-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	119.22378
PM7_Total_Energy_ev	-2558.62389
PM7_Electronic_Energy_ev	-12489.99013
PM7_Dipole_Debye	25.44046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.244
PM7_LUMO_Energy_ev	-4.188
PM7_COSMO_Area_square_ang	220.17
PM7_COSMO_Volue_cubic_ang	229.01
PM7_Electron_Affinity_ev	4.188
PM7_Ionization_Energy_ev	12.244
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-8.216
PM7_Electronigativity_ev	8.216
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	8.37917775571003
OPENEYE_Name	[(1~{S},2~{R})-2-(4-bromo-3,5-difluoro-phenyl)cyclopropyl]ammonium
SMILES	c1c(cc(c(c1F)Br)F)C2CC2[NH3+]
Canonical_SMILES	[NH3+][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/p+1/fC9H9BrF2N/h13H/q+1
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/p+1/t5-,8+/m1/s1
AuxInfo	1/1/N:1,2,7,3,8,4,5,9,6,13,11,12,10/E:(1,2)(6,7)(11,12)/F:m/E:m/rA:22cCCCCCCCCCN+FFBrHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3s7;s7s8;s9;s4;s5;s6;s1;s2;s7;s7;s8;s9;s10;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;-2.5013,-2.8003,0;-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;-2.2508,-3.233,0;-2.7518,-2.3675,0;-2.9341,-3.0507,0;
Duplicates	CHEMBL5196815_p7;CHEMBL5201156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196815_p7.sdf