CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07693 (7171)

Formula C₁₅H₁₃Br₂NO₂

MW 399.08

InChIKey IFECSMFQARKPSU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

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 4.18

logP 4.8593

PSA 49.33

MR 88.0112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.46915

PM7_Total_Energy_ev -3239.67735

PM7_Electronic_Energy_ev -21804.2084

PM7_Dipole_Debye 5.3141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 318.25

PM7_COSMO_Volue_cubic_ang 353.75

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.953716736221922

OPENEYE_Name ~{N}-(3,5-dibromo-4-hydroxy-phenyl)-2,6-dimethyl-benzamide

SMILES c1cc(c(c(c1)C)C(=O)Nc2cc(c(c(c2)Br)O)Br)C

Canonical_SMILES O=C(c1c(C)cccc1C)Nc1cc(Br)c(c(c1)Br)O

InChI 1/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,9,11,12,6,10,13,19,20,16,18,17/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOBrBrHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4s5;;s4d10;d5s10;s6;s7;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1214,3.3693,0;3.2605,4.8759,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2561,3.8707,0;4.9955,4.8682,0;4.991,3.863,0;4.1302,5.3797,0;2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.3886,3.3732,0;3.2502,1.8707,0;5.8652,5.3618,0;5.8541,3.358,0;4.1346,6.3797,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.1192,2.8694,0;2.8278,5.1265,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9563,3.6245,0;5.8688,5.8618,0;

Duplicates DB07693

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07693.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07693.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07693.sdf

Formula	C₁₅H₁₃Br₂NO₂
MW	399.08
InChIKey	IFECSMFQARKPSU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
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	4.18
logP	4.8593
PSA	49.33
MR	88.0112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.46915
PM7_Total_Energy_ev	-3239.67735
PM7_Electronic_Energy_ev	-21804.2084
PM7_Dipole_Debye	5.3141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	318.25
PM7_COSMO_Volue_cubic_ang	353.75
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.953716736221922
OPENEYE_Name	~{N}-(3,5-dibromo-4-hydroxy-phenyl)-2,6-dimethyl-benzamide
SMILES	c1cc(c(c(c1)C)C(=O)Nc2cc(c(c(c2)Br)O)Br)C
Canonical_SMILES	O=C(c1c(C)cccc1C)Nc1cc(Br)c(c(c1)Br)O
InChI	1/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,9,11,12,6,10,13,19,20,16,18,17/E:(1,2)(4,5)(6,7)(8,9)(11,12)(16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOBrBrHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4s5;;s4d10;d5s10;s6;s7;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.1214,3.3693,0;3.2605,4.8759,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2561,3.8707,0;4.9955,4.8682,0;4.991,3.863,0;4.1302,5.3797,0;2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;2.3886,3.3732,0;3.2502,1.8707,0;5.8652,5.3618,0;5.8541,3.358,0;4.1346,6.3797,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.1192,2.8694,0;2.8278,5.1265,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9563,3.6245,0;5.8688,5.8618,0;
Duplicates	DB07693
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07693.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07693.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07693.sdf