CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04462 (4774)

Formula C₆HBr₄N₃

MW 434.71

InChIKey OMZYUVOATZSGJY-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.0079

PSA 41.57

MR 64.6887

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.6322

PM7_Total_Energy_ev -2196.17519

PM7_Electronic_Energy_ev -11104.60904

PM7_Dipole_Debye 2.35423

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 229.84

PM7_COSMO_Volue_cubic_ang 251.33

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -5.647

PM7_Electronigativity_ev 5.647

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 4.330337995654536

OPENEYE_Name 4,5,6,7-tetrabromo-2~{H}-benzotriazole

SMILES c12c(c(c(c(c1Br)Br)Br)Br)n[nH]n2

Canonical_SMILES Brc1c(Br)c(Br)c2c(c1Br)n[nH]n2

InChI 1/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)/f/h13H

InChI_3D 1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)

AuxInfo 1/1/N:5,6,3,4,1,2,12,13,10,11,7,8,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:14nCCCCCCNNNBrBrBrBrH/rB:s1;s1;s2;d3;d4s5;d1;d2;s7s8;s3;s4;s5;s6;s9;/rC:1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;3.7858,-.5036,0;

Duplicates DB04462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04462.sdf

Formula	C₆HBr₄N₃
MW	434.71
InChIKey	OMZYUVOATZSGJY-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.0079
PSA	41.57
MR	64.6887
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.6322
PM7_Total_Energy_ev	-2196.17519
PM7_Electronic_Energy_ev	-11104.60904
PM7_Dipole_Debye	2.35423
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	229.84
PM7_COSMO_Volue_cubic_ang	251.33
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-5.647
PM7_Electronigativity_ev	5.647
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	4.330337995654536
OPENEYE_Name	4,5,6,7-tetrabromo-2~{H}-benzotriazole
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)n[nH]n2
Canonical_SMILES	Brc1c(Br)c(Br)c2c(c1Br)n[nH]n2
InChI	1/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)/f/h13H
InChI_3D	1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
AuxInfo	1/1/N:5,6,3,4,1,2,12,13,10,11,7,8,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:14nCCCCCCNNNBrBrBrBrH/rB:s1;s1;s2;d3;d4s5;d1;d2;s7s8;s3;s4;s5;s6;s9;/rC:1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;3.7858,-.5036,0;
Duplicates	DB04462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04462.sdf