CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197683_p7 (2540581)

Formula C₉H₁₀BrFN

MW 231.09

InChIKey XEDSGSRYSSNECI-REQQIBJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

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 2.35

logP 1.686

PSA 27.64

MR 50.5311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.29484

PM7_Total_Energy_ev -2106.69509

PM7_Electronic_Energy_ev -10794.90682

PM7_Dipole_Debye 19.04247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.492

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 210.04

PM7_COSMO_Volue_cubic_ang 221.41

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 12.492

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -8.276

PM7_Electronigativity_ev 8.276

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 8.12288614800759

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

SMILES c1cc(c(cc1C2CC2[NH3+])F)Br

Canonical_SMILES Brc1ccc(cc1F)[C@H]1C[C@H]1[NH3+]

InChI 1/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/p+1/fC9H10BrFN/h12H/q+1

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

AuxInfo 1/1/N:1,2,3,7,4,8,6,5,9,12,11,10/F:m/rA:22cCCCCCCCCCN+FBrHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;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;-2.5013,-2.8003,0;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;-2.2508,-3.233,0;-2.7518,-2.3675,0;-2.9341,-3.0507,0;

Duplicates CHEMBL5197683_p7;CHEMBL5204816_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p7.sdf

Formula	C₉H₁₀BrFN
MW	231.09
InChIKey	XEDSGSRYSSNECI-REQQIBJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
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	2.35
logP	1.686
PSA	27.64
MR	50.5311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.29484
PM7_Total_Energy_ev	-2106.69509
PM7_Electronic_Energy_ev	-10794.90682
PM7_Dipole_Debye	19.04247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.492
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	210.04
PM7_COSMO_Volue_cubic_ang	221.41
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	12.492
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-8.276
PM7_Electronigativity_ev	8.276
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	8.12288614800759
OPENEYE_Name	[(1~{R},2~{R})-2-(4-bromo-3-fluoro-phenyl)cyclopropyl]ammonium
SMILES	c1cc(c(cc1C2CC2[NH3+])F)Br
Canonical_SMILES	Brc1ccc(cc1F)[C@H]1C[C@H]1[NH3+]
InChI	1/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/p+1/fC9H10BrFN/h12H/q+1
InChI_3D	1S/C9H9BrFN/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/p+1/t6-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,7,4,8,6,5,9,12,11,10/F:m/rA:22cCCCCCCCCCN+FBrHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s7s8;s9;s5;s6;s1;s2;s3;s7;s7;s8;s9;s10;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;-2.5013,-2.8003,0;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;-2.2508,-3.233,0;-2.7518,-2.3675,0;-2.9341,-3.0507,0;
Duplicates	CHEMBL5197683_p7;CHEMBL5204816_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197683_p7.sdf