CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07694 (7172)

Formula C₁₃H₇Br₂Cl₂NO₂

MW 439.92

InChIKey IFLWCZRMFPKYBN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.5493

PSA 49.33

MR 88.0992

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.7424

PM7_Total_Energy_ev -3446.31725

PM7_Electronic_Energy_ev -21366.24282

PM7_Dipole_Debye 5.4098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 322.04

PM7_COSMO_Volue_cubic_ang 352.53

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 3.6496332217408427

OPENEYE_Name 2,5-dichloro-~{N}-(3,5-dibromo-4-hydroxy-phenyl)benzamide

SMILES c1cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)Nc1cc(Br)c(c(c1)Br)O)Cl

InChI 1/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)/f/h18H

InChI_3D 1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,9,7,6,11,12,10,8,13,19,20,17,18,14,16,15/E:(4,5)(9,10)(14,15)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClClBrBrHHHHHHH/rB:d1;;;;s3;d4s5;;s1d3;s2d6;s4d8;d5s8;s6;s7s13;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;3.4707,2.9963,0;2.6099,4.5028,0;.8675,1.5027,0;2.6054,3.4976,0;4.3449,4.4951,0;;0,2.0104,0;4.3404,3.4899,0;3.4796,5.0066,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;5.2145,4.9888,0;0,-1,0;0,3.0104,0;5.2035,2.9849,0;3.484,6.0066,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.4685,2.4963,0;2.1772,4.7534,0;1.3057,3.2514,0;5.2182,5.4887,0;

Duplicates DB07694

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07694.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07694.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07694.sdf

Formula	C₁₃H₇Br₂Cl₂NO₂
MW	439.92
InChIKey	IFLWCZRMFPKYBN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.5493
PSA	49.33
MR	88.0992
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.7424
PM7_Total_Energy_ev	-3446.31725
PM7_Electronic_Energy_ev	-21366.24282
PM7_Dipole_Debye	5.4098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	322.04
PM7_COSMO_Volue_cubic_ang	352.53
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	3.6496332217408427
OPENEYE_Name	2,5-dichloro-~{N}-(3,5-dibromo-4-hydroxy-phenyl)benzamide
SMILES	c1cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)Nc1cc(Br)c(c(c1)Br)O)Cl
InChI	1/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)/f/h18H
InChI_3D	1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,9,7,6,11,12,10,8,13,19,20,17,18,14,16,15/E:(4,5)(9,10)(14,15)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClClBrBrHHHHHHH/rB:d1;;;;s3;d4s5;;s1d3;s2d6;s4d8;d5s8;s6;s7s13;d13;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;3.4707,2.9963,0;2.6099,4.5028,0;.8675,1.5027,0;2.6054,3.4976,0;4.3449,4.4951,0;;0,2.0104,0;4.3404,3.4899,0;3.4796,5.0066,0;1.735,2.0001,0;1.7379,3.0001,0;2.5995,1.4976,0;5.2145,4.9888,0;0,-1,0;0,3.0104,0;5.2035,2.9849,0;3.484,6.0066,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.4685,2.4963,0;2.1772,4.7534,0;1.3057,3.2514,0;5.2182,5.4887,0;
Duplicates	DB07694
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07694.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07694.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07694.sdf