CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187426_s0_p7 (2529339)

Formula C₁₃H₁₄BrClFN₂O₃

MW 380.62

InChIKey FBOWXUXSBCSQKN-BTTRQOBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 1.2252

PSA 52.86

MR 79.7187

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.42806

PM7_Total_Energy_ev -3989.90986

PM7_Electronic_Energy_ev -26681.36384

PM7_Dipole_Debye 6.01952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.258

PM7_LUMO_Energy_ev -5.595

PM7_COSMO_Area_square_ang 323.45

PM7_COSMO_Volue_cubic_ang 369.78

PM7_Electron_Affinity_ev 5.595

PM7_Ionization_Energy_ev 13.258

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -9.4265

PM7_Electronigativity_ev 9.4265

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 11.595837433120188

OPENEYE_Name (~{S})-[(2~{R})-4-bromo-2-(2-fluoroethoxy)-5-oxo-2~{H}-furan-3-yl]-[(6-chloro-3-pyridyl)methyl]-methyl-ammonium

SMILES c1cc(ncc1C[NH+](C2=C(C(=O)OC2OCCF)Br)C)Cl

Canonical_SMILES FCCO[C@@H]1OC(=O)C(=C1[NH+](Cc1ccc(nc1)Cl)C)Br

InChI 1/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3/p+1/fC13H14BrClFN2O3/h18H/q+1

InChI_3D 1S/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:10,1,2,13,12,3,11,4,5,6,7,8,9,21,20,19,14,15,16,18,17/F:m/rA:35cCCCCCCCCCCCCCNN+OOOFClBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;s7;;s4;;s12;s3d5;s7s10s11;d8;s8s9;s9s12;s13;s5;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;.7615,-3.2983,0;.3543,-2.3833,0;.0165,-3.9653,0;-.642,-2.4854,0;2.0968,-1.3703,0;1.7328,-.0038,0;-2.6308,-2.2737,0;-3.6252,-2.1679,0;0,2.0104,0;1.2315,-.8691,0;.1212,-4.9598,0;-.8515,-3.4679,0;-1.6364,-2.3795,0;-4.6195,-2.0621,0;-1.735,2.0001,0;1.7393,-3.5078,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.641,-1.9854,0;2.3475,-.9377,0;2.5295,-1.6209,0;1.8462,-1.803,0;2.1654,-.2544,0;1.9834,.4289,0;-2.5779,-1.7765,0;-2.6837,-2.7709,0;-3.5722,-1.6707,0;-3.6781,-2.6651,0;.7989,-.6184,0;

Duplicates CHEMBL5187426_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p7.sdf

Formula	C₁₃H₁₄BrClFN₂O₃
MW	380.62
InChIKey	FBOWXUXSBCSQKN-BTTRQOBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	1.2252
PSA	52.86
MR	79.7187
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.42806
PM7_Total_Energy_ev	-3989.90986
PM7_Electronic_Energy_ev	-26681.36384
PM7_Dipole_Debye	6.01952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.258
PM7_LUMO_Energy_ev	-5.595
PM7_COSMO_Area_square_ang	323.45
PM7_COSMO_Volue_cubic_ang	369.78
PM7_Electron_Affinity_ev	5.595
PM7_Ionization_Energy_ev	13.258
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-9.4265
PM7_Electronigativity_ev	9.4265
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	11.595837433120188
OPENEYE_Name	(~{S})-[(2~{R})-4-bromo-2-(2-fluoroethoxy)-5-oxo-2~{H}-furan-3-yl]-[(6-chloro-3-pyridyl)methyl]-methyl-ammonium
SMILES	c1cc(ncc1C[NH+](C2=C(C(=O)OC2OCCF)Br)C)Cl
Canonical_SMILES	FCCO[C@@H]1OC(=O)C(=C1[NH+](Cc1ccc(nc1)Cl)C)Br
InChI	1/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3/p+1/fC13H14BrClFN2O3/h18H/q+1
InChI_3D	1S/C13H13BrClFN2O3/c1-18(7-8-2-3-9(15)17-6-8)11-10(14)12(19)21-13(11)20-5-4-16/h2-3,6,13H,4-5,7H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:10,1,2,13,12,3,11,4,5,6,7,8,9,21,20,19,14,15,16,18,17/F:m/rA:35cCCCCCCCCCCCCCNN+OOOFClBrHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;s7;;s4;;s12;s3d5;s7s10s11;d8;s8s9;s9s12;s13;s5;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;.7615,-3.2983,0;.3543,-2.3833,0;.0165,-3.9653,0;-.642,-2.4854,0;2.0968,-1.3703,0;1.7328,-.0038,0;-2.6308,-2.2737,0;-3.6252,-2.1679,0;0,2.0104,0;1.2315,-.8691,0;.1212,-4.9598,0;-.8515,-3.4679,0;-1.6364,-2.3795,0;-4.6195,-2.0621,0;-1.735,2.0001,0;1.7393,-3.5078,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.641,-1.9854,0;2.3475,-.9377,0;2.5295,-1.6209,0;1.8462,-1.803,0;2.1654,-.2544,0;1.9834,.4289,0;-2.5779,-1.7765,0;-2.6837,-2.7709,0;-3.5722,-1.6707,0;-3.6781,-2.6651,0;.7989,-.6184,0;
Duplicates	CHEMBL5187426_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187426_s0_p7.sdf