CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194406 (2537017)

Formula C₈H₇BrN₂

MW 211.06

InChIKey PROLKELCEPYEQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.3358

PSA 17.82

MR 48.695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.41317

PM7_Total_Energy_ev -1670.94705

PM7_Electronic_Energy_ev -8612.86801

PM7_Dipole_Debye 4.46167

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 189.24

PM7_COSMO_Volue_cubic_ang 193.76

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.665804273454714

OPENEYE_Name 2-bromo-1-methyl-benzimidazole

SMILES c1ccc2c(c1)nc(n2C)Br

Canonical_SMILES Cn1c(Br)nc2c1cccc2

InChI 1/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3

InChI_3D 1S/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,6,7,11,9,10/rA:18nCCCCCCCCNNBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6s7s8;s7;s1;s2;s3;s4;s8;s8;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;

Duplicates CHEMBL5194406

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194406.sdf

Formula	C₈H₇BrN₂
MW	211.06
InChIKey	PROLKELCEPYEQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.3358
PSA	17.82
MR	48.695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.41317
PM7_Total_Energy_ev	-1670.94705
PM7_Electronic_Energy_ev	-8612.86801
PM7_Dipole_Debye	4.46167
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	189.24
PM7_COSMO_Volue_cubic_ang	193.76
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.665804273454714
OPENEYE_Name	2-bromo-1-methyl-benzimidazole
SMILES	c1ccc2c(c1)nc(n2C)Br
Canonical_SMILES	Cn1c(Br)nc2c1cccc2
InChI	1/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3
InChI_3D	1S/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,6,7,11,9,10/rA:18nCCCCCCCCNNBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6s7s8;s7;s1;s2;s3;s4;s8;s8;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;
Duplicates	CHEMBL5194406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194406.sdf