CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193542 (2536045)

Formula C₁₃H₉Br₂FN₂O

MW 388.03

InChIKey SOUANGOTEKSPMZ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.5715

PSA 41.13

MR 78.8159

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.5739

PM7_Total_Energy_ev -3294.95483

PM7_Electronic_Energy_ev -19873.32488

PM7_Dipole_Debye 3.46504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 294.92

PM7_COSMO_Volue_cubic_ang 326.9

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.9905873983739837

OPENEYE_Name ~{N}'-(2,6-dibromophenyl)-4-fluoro-benzohydrazide

SMILES c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)F)Br

Canonical_SMILES O=C(c1ccc(cc1)F)NNc1c(Br)cccc1Br

InChI 1/C13H9Br2FN2O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,(H,18,19)/f/h18H

InChI_3D 1S/C13H9Br2FN2O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,(H,18,19)

AuxInfo 1/1/N:1,6,7,2,3,4,5,8,10,11,12,9,13,18,19,17,14,15,16/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOFBrBrHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s8;s9;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;/rC:-.8675,.4975,0;5.1977,1.9925,0;4.3257,.4925,0;6.0667,1.4873,0;5.1948,-.0127,0;;-.8675,1.5027,0;4.3316,1.4925,0;.8675,1.5027,0;6.0697,.4821,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.9342,-.0204,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.1984,2.4925,0;3.8916,.2444,0;6.4997,1.7373,0;5.1918,-.5127,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;

Duplicates CHEMBL5193542

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193542.sdf

Formula	C₁₃H₉Br₂FN₂O
MW	388.03
InChIKey	SOUANGOTEKSPMZ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.5715
PSA	41.13
MR	78.8159
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.5739
PM7_Total_Energy_ev	-3294.95483
PM7_Electronic_Energy_ev	-19873.32488
PM7_Dipole_Debye	3.46504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	294.92
PM7_COSMO_Volue_cubic_ang	326.9
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.9905873983739837
OPENEYE_Name	~{N}'-(2,6-dibromophenyl)-4-fluoro-benzohydrazide
SMILES	c1cc(c(c(c1)Br)NNC(=O)c2ccc(cc2)F)Br
Canonical_SMILES	O=C(c1ccc(cc1)F)NNc1c(Br)cccc1Br
InChI	1/C13H9Br2FN2O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,(H,18,19)/f/h18H
InChI_3D	1S/C13H9Br2FN2O/c14-10-2-1-3-11(15)12(10)17-18-13(19)8-4-6-9(16)7-5-8/h1-7,17H,(H,18,19)
AuxInfo	1/1/N:1,6,7,2,3,4,5,8,10,11,12,9,13,18,19,17,14,15,16/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOFBrBrHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s8;s9;s13s14;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;/rC:-.8675,.4975,0;5.1977,1.9925,0;4.3257,.4925,0;6.0667,1.4873,0;5.1948,-.0127,0;;-.8675,1.5027,0;4.3316,1.4925,0;.8675,1.5027,0;6.0697,.4821,0;.8675,.4975,0;0,2.0104,0;3.467,1.995,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.9342,-.0204,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;5.1984,2.4925,0;3.8916,.2444,0;6.4997,1.7373,0;5.1918,-.5127,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;
Duplicates	CHEMBL5193542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193542.sdf