CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04719 (5047)

Formula C₉H₇Br₄N₃

MW 476.79

InChIKey SLPJGDQJLTYWCI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 4.6789

PSA 31.92

MR 81.1007

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.06629

PM7_Total_Energy_ev -2646.85575

PM7_Electronic_Energy_ev -16041.03538

PM7_Dipole_Debye 7.67485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 282.42

PM7_COSMO_Volue_cubic_ang 311.81

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 3.0996480845442536

OPENEYE_Name 4,5,6,7-tetrabromo-~{N},~{N}-dimethyl-1~{H}-benzimidazol-2-amine

SMILES c12c(c(c(c(c1Br)Br)Br)Br)[nH]c(n2)N(C)C

Canonical_SMILES CN(c1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br)C

InChI 1/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)

AuxInfo 1/1/N:8,9,5,6,3,4,1,2,7,15,16,13,14,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/F:8,9,6,5,4,3,2,1,7,16,15,14,13,11,10,12/E:(1,2)/rA:23nCCCCCCCCCNNNBrBrBrBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s1d7;s2s7;s7s8s9;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s11;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;4.7859,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;4.3527,1.6183,0;5.2188,1.1183,0;5.0357,1.8013,0;5.2188,-.1137,0;4.3529,-.6138,0;5.0359,-.7967,0;2.8483,1.7923,0;

Duplicates DB04719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04719.sdf

Formula	C₉H₇Br₄N₃
MW	476.79
InChIKey	SLPJGDQJLTYWCI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	4.6789
PSA	31.92
MR	81.1007
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.06629
PM7_Total_Energy_ev	-2646.85575
PM7_Electronic_Energy_ev	-16041.03538
PM7_Dipole_Debye	7.67485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	282.42
PM7_COSMO_Volue_cubic_ang	311.81
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	3.0996480845442536
OPENEYE_Name	4,5,6,7-tetrabromo-~{N},~{N}-dimethyl-1~{H}-benzimidazol-2-amine
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)[nH]c(n2)N(C)C
Canonical_SMILES	CN(c1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br)C
InChI	1/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
AuxInfo	1/1/N:8,9,5,6,3,4,1,2,7,15,16,13,14,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/F:8,9,6,5,4,3,2,1,7,16,15,14,13,11,10,12/E:(1,2)/rA:23nCCCCCCCCCNNNBrBrBrBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s1d7;s2s7;s7s8s9;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s11;/rC:1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;4.7859,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;.8674,-1.4979,0;.868,2.5137,0;-.8653,-.5012,0;-.8675,1.5033,0;4.3527,1.6183,0;5.2188,1.1183,0;5.0357,1.8013,0;5.2188,-.1137,0;4.3529,-.6138,0;5.0359,-.7967,0;2.8483,1.7923,0;
Duplicates	DB04719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04719.sdf