CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04720 (5048)

Formula C₈H₄Br₄N₂S

MW 479.81

InChIKey ZIGJZZDDPXRGTL-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.3348

PSA 53.98

MR 78.6147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.88593

PM7_Total_Energy_ev -2474.48441

PM7_Electronic_Energy_ev -14025.26719

PM7_Dipole_Debye 4.10327

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 272.88

PM7_COSMO_Volue_cubic_ang 300.91

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 3.579775016545334

OPENEYE_Name 4,5,6,7-tetrabromo-2-methylsulfanyl-1~{H}-benzimidazole

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

Canonical_SMILES CSc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br

InChI 1/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)/f/h13H

InChI_3D 1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)

AuxInfo 1/1/N:8,5,6,3,4,1,2,7,14,15,12,13,9,10,11/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)/F:8,6,5,4,3,2,1,7,15,14,13,12,10,9,11/rA:19nCCCCCCCCNNSBrBrBrBrHHHH/rB:d1;s1;s2;d3;d4s5;;;s1d7;s2s7;s7s8;s3;s4;s5;s6;s8;s8;s8;s10;/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;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;2.8483,1.7923,0;

Duplicates DB04720

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04720.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04720.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04720.sdf

Formula	C₈H₄Br₄N₂S
MW	479.81
InChIKey	ZIGJZZDDPXRGTL-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.3348
PSA	53.98
MR	78.6147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.88593
PM7_Total_Energy_ev	-2474.48441
PM7_Electronic_Energy_ev	-14025.26719
PM7_Dipole_Debye	4.10327
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	272.88
PM7_COSMO_Volue_cubic_ang	300.91
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	3.579775016545334
OPENEYE_Name	4,5,6,7-tetrabromo-2-methylsulfanyl-1~{H}-benzimidazole
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)[nH]c(n2)SC
Canonical_SMILES	CSc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br
InChI	1/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)/f/h13H
InChI_3D	1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
AuxInfo	1/1/N:8,5,6,3,4,1,2,7,14,15,12,13,9,10,11/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)/F:8,6,5,4,3,2,1,7,15,14,13,12,10,9,11/rA:19nCCCCCCCCNNSBrBrBrBrHHHH/rB:d1;s1;s2;d3;d4s5;;;s1d7;s2s7;s7s8;s3;s4;s5;s6;s8;s8;s8;s10;/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;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;2.8483,1.7923,0;
Duplicates	DB04720
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04720.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04720.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04720.sdf