CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193504 (2536006)

Formula C₁₃H₈Br₂N₂

MW 352.03

InChIKey IGJVWKGXUVSMLN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

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 5.04

logP 4.7549

PSA 28.68

MR 76.9297

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.40036

PM7_Total_Energy_ev -2520.86862

PM7_Electronic_Energy_ev -15238.11879

PM7_Dipole_Debye 4.27215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 276.1

PM7_COSMO_Volue_cubic_ang 292.98

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 3.3859225440806044

OPENEYE_Name 6-bromo-2-(3-bromophenyl)-1~{H}-benzimidazole

SMILES c1cc(cc(c1)Br)c2nc3ccc(cc3[nH]2)Br

Canonical_SMILES Brc1cccc(c1)c1[nH]c2c(n1)ccc(c2)Br

InChI 1/C13H8Br2N2/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,(H,16,17)/f/h17H

InChI_3D 1S/C13H8Br2N2/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,(H,16,17)

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,11,12,9,10,13,16,17,14,15/F:m/rA:25nCCCCCCCCCCCCCNNBrBrHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;s8;s9d13;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:5.787,1.372,0;4.787,1.3676,0;.868,-.4979,0;6.291,.5023,0;;4.7897,-.3675,0;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;5.7948,-.3719,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2962,-1.2372,0;-.8675,1.5033,0;6.0358,1.8058,0;4.5364,1.8002,0;.8677,-.9979,0;6.791,.5045,0;-.4327,-.2506,0;4.5391,-.8002,0;.868,2.0137,0;2.8483,1.7923,0;

Duplicates CHEMBL5193504

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193504.sdf

Formula	C₁₃H₈Br₂N₂
MW	352.03
InChIKey	IGJVWKGXUVSMLN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
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	5.04
logP	4.7549
PSA	28.68
MR	76.9297
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.40036
PM7_Total_Energy_ev	-2520.86862
PM7_Electronic_Energy_ev	-15238.11879
PM7_Dipole_Debye	4.27215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	276.1
PM7_COSMO_Volue_cubic_ang	292.98
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	3.3859225440806044
OPENEYE_Name	6-bromo-2-(3-bromophenyl)-1~{H}-benzimidazole
SMILES	c1cc(cc(c1)Br)c2nc3ccc(cc3[nH]2)Br
Canonical_SMILES	Brc1cccc(c1)c1[nH]c2c(n1)ccc(c2)Br
InChI	1/C13H8Br2N2/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,(H,16,17)/f/h17H
InChI_3D	1S/C13H8Br2N2/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,(H,16,17)
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,11,12,9,10,13,16,17,14,15/F:m/rA:25nCCCCCCCCCCCCCNNBrBrHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;s7d9;d4s6;s5d7;s8;s9d13;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;/rC:5.787,1.372,0;4.787,1.3676,0;.868,-.4979,0;6.291,.5023,0;;4.7897,-.3675,0;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;5.7948,-.3719,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2962,-1.2372,0;-.8675,1.5033,0;6.0358,1.8058,0;4.5364,1.8002,0;.8677,-.9979,0;6.791,.5045,0;-.4327,-.2506,0;4.5391,-.8002,0;.868,2.0137,0;2.8483,1.7923,0;
Duplicates	CHEMBL5193504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193504.sdf