CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07695 (7173)

Formula C₁₅H₁₃Br₂NO₃

MW 415.08

InChIKey HHFKUQZPNITQLU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.5649

PSA 69.56

MR 90.0342

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.62945

PM7_Total_Energy_ev -3535.04336

PM7_Electronic_Energy_ev -23269.51006

PM7_Dipole_Debye 5.67069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 334.02

PM7_COSMO_Volue_cubic_ang 362.45

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 2.9325631996555543

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

SMILES c1c(cc(c(c1C)O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br

Canonical_SMILES O=C(c1cc(C)c(c(c1)C)O)Nc1cc(Br)c(c(c1)Br)O

InChI 1/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)

AuxInfo 1/1/N:14,15,1,2,3,4,6,7,5,8,11,12,9,10,13,20,21,16,18,19,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOBrBrHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3s4;d6s7;;s3d10;d4s10;s5;s6;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-3.0013,0;1.7358,-3.0039,0;;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;0,2.0104,0;.8661,-4.5052,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;.8617,-5.5051,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-.432,-2.7506,0;2.1685,-2.7532,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.299,-1.25,0;-.433,3.2604,0;1.2936,-5.7571,0;

Duplicates DB07695

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07695.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07695.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07695.sdf

Formula	C₁₅H₁₃Br₂NO₃
MW	415.08
InChIKey	HHFKUQZPNITQLU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.5649
PSA	69.56
MR	90.0342
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.62945
PM7_Total_Energy_ev	-3535.04336
PM7_Electronic_Energy_ev	-23269.51006
PM7_Dipole_Debye	5.67069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	334.02
PM7_COSMO_Volue_cubic_ang	362.45
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	2.9325631996555543
OPENEYE_Name	~{N}-(3,5-dibromo-4-hydroxy-phenyl)-4-hydroxy-3,5-dimethyl-benzamide
SMILES	c1c(cc(c(c1C)O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br
Canonical_SMILES	O=C(c1cc(C)c(c(c1)C)O)Nc1cc(Br)c(c(c1)Br)O
InChI	1/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)
AuxInfo	1/1/N:14,15,1,2,3,4,6,7,5,8,11,12,9,10,13,20,21,16,18,19,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOBrBrHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3s4;d6s7;;s3d10;d4s10;s5;s6;s7;s8s13;d13;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.0007,-3.0013,0;1.7358,-3.0039,0;;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;0,2.0104,0;.8661,-4.5052,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;.8617,-5.5051,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-.432,-2.7506,0;2.1685,-2.7532,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.299,-1.25,0;-.433,3.2604,0;1.2936,-5.7571,0;
Duplicates	DB07695
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07695.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07695.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07695.sdf