CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03272 (3550)

Formula C₁₂H₆BrClF₄N₂O₂

MW 401.55

InChIKey YNMHKERYELPEEF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.3591

PSA 55.12

MR 73.5543

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.27569

PM7_Total_Energy_ev -4869.26924

PM7_Electronic_Energy_ev -28544.51685

PM7_Dipole_Debye 3.35919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 305.12

PM7_COSMO_Volue_cubic_ang 340.15

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.5525

PM7_Electronigativity_ev 5.5525

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.639506109078031

OPENEYE_Name 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoic acid

SMILES c1c(c(cc(c1C(=O)O)Cl)F)c2c(c(n(n2)C)C(F)(F)F)Br

Canonical_SMILES Fc1cc(Cl)c(cc1c1nn(c(c1Br)C(F)(F)F)C)C(=O)O

InChI 1/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)

AuxInfo 1/1/N:11,1,2,4,3,6,5,7,8,9,10,12,22,21,17,18,19,20,13,14,15,16/E:(16,17,18)(21,22)/F:11,1,2,4,3,6,5,7,8,9,10,12,22,21,17,18,19,20,13,14,16,15/E:(16,17,18)/rA:28nCCCCCCCCCCCCNNOOFFFFClBrHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;d7;s4;;s9;d8;s9s11s13;d10;s10;s5;s12;s12;s12;s6;s7;s1;s2;s11;s11;s11;s16;/rC:-1.9986,.5888,0;-2.4193,2.5493,0;-1.2577,1.2604,0;-2.9548,.899,0;-1.4632,2.2391,0;-3.1699,1.8809,0;;-.3065,.9518,0;1.0015,0,0;-3.6957,.2274,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-4.6477,.5332,0;-3.4845,-.75,0;-.7193,2.9075,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-4.1211,2.1895,0;-.5888,-.8082,0;-1.8938,.0999,0;-2.522,3.0387,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-3.8549,-1.0858,0;

Duplicates DB03272

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03272.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03272.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03272.sdf

Formula	C₁₂H₆BrClF₄N₂O₂
MW	401.55
InChIKey	YNMHKERYELPEEF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.3591
PSA	55.12
MR	73.5543
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.27569
PM7_Total_Energy_ev	-4869.26924
PM7_Electronic_Energy_ev	-28544.51685
PM7_Dipole_Debye	3.35919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	305.12
PM7_COSMO_Volue_cubic_ang	340.15
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.5525
PM7_Electronigativity_ev	5.5525
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.639506109078031
OPENEYE_Name	5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoic acid
SMILES	c1c(c(cc(c1C(=O)O)Cl)F)c2c(c(n(n2)C)C(F)(F)F)Br
Canonical_SMILES	Fc1cc(Cl)c(cc1c1nn(c(c1Br)C(F)(F)F)C)C(=O)O
InChI	1/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
AuxInfo	1/1/N:11,1,2,4,3,6,5,7,8,9,10,12,22,21,17,18,19,20,13,14,15,16/E:(16,17,18)(21,22)/F:11,1,2,4,3,6,5,7,8,9,10,12,22,21,17,18,19,20,13,14,16,15/E:(16,17,18)/rA:28nCCCCCCCCCCCCNNOOFFFFClBrHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3s7;d7;s4;;s9;d8;s9s11s13;d10;s10;s5;s12;s12;s12;s6;s7;s1;s2;s11;s11;s11;s16;/rC:-1.9986,.5888,0;-2.4193,2.5493,0;-1.2577,1.2604,0;-2.9548,.899,0;-1.4632,2.2391,0;-3.1699,1.8809,0;;-.3065,.9518,0;1.0015,0,0;-3.6957,.2274,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-4.6477,.5332,0;-3.4845,-.75,0;-.7193,2.9075,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-4.1211,2.1895,0;-.5888,-.8082,0;-1.8938,.0999,0;-2.522,3.0387,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-3.8549,-1.0858,0;
Duplicates	DB03272
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03272.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03272.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03272.sdf