CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197636_p0 (2540519)

Formula C₁₄H₈Br₂N₂O

MW 380.04

InChIKey NYSIKARLXSDXJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.0443

PSA 34.36

MR 83.7665

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.44783

PM7_Total_Energy_ev -2937.73055

PM7_Electronic_Energy_ev -18561.19524

PM7_Dipole_Debye 0.21425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -1.763

PM7_COSMO_Area_square_ang 294.57

PM7_COSMO_Volue_cubic_ang 319.13

PM7_Electron_Affinity_ev 1.763

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 3.982750770631918

OPENEYE_Name (2~{Z})-2-benzylidene-6,8-dibromo-imidazo[1,2-a]pyridin-3-one

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=N2)Br)Br

Canonical_SMILES Brc1cc(Br)c2=N/C(=Cc3ccccc3)/C(=O)n2c1

InChI 1/C14H8Br2N2O/c15-10-7-11(16)13-17-12(14(19)18(13)8-10)6-9-4-2-1-3-5-9/h1-8H

InChI_3D 1S/C14H8Br2N2O/c15-10-7-11(16)13-17-12(14(19)18(13)8-10)6-9-4-2-1-3-5-9/h1-8H/b12-6-

AuxInfo 1/0/N:1,2,3,4,5,14,7,8,6,10,9,11,12,13,19,18,15,16,17/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCCCCNNOBrBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s11d12;s8s12s13;d13;s9;s10;s1;s2;s3;s4;s5;s7;s8;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7859,-.3637,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;.8674,-1.4979,0;-.8675,1.5033,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;

Duplicates CHEMBL5197636_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p0.sdf

Formula	C₁₄H₈Br₂N₂O
MW	380.04
InChIKey	NYSIKARLXSDXJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.0443
PSA	34.36
MR	83.7665
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.44783
PM7_Total_Energy_ev	-2937.73055
PM7_Electronic_Energy_ev	-18561.19524
PM7_Dipole_Debye	0.21425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-1.763
PM7_COSMO_Area_square_ang	294.57
PM7_COSMO_Volue_cubic_ang	319.13
PM7_Electron_Affinity_ev	1.763
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	3.982750770631918
OPENEYE_Name	(2~{Z})-2-benzylidene-6,8-dibromo-imidazo[1,2-a]pyridin-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=N2)Br)Br
Canonical_SMILES	Brc1cc(Br)c2=N/C(=Cc3ccccc3)/C(=O)n2c1
InChI	1/C14H8Br2N2O/c15-10-7-11(16)13-17-12(14(19)18(13)8-10)6-9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C14H8Br2N2O/c15-10-7-11(16)13-17-12(14(19)18(13)8-10)6-9-4-2-1-3-5-9/h1-8H/b12-6-
AuxInfo	1/0/N:1,2,3,4,5,14,7,8,6,10,9,11,12,13,19,18,15,16,17/E:(2,3)(4,5)/rA:27nCCCCCCCCCCCCCCNNOBrBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s11d12;s8s12s13;d13;s9;s10;s1;s2;s3;s4;s5;s7;s8;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7859,-.3637,0;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;.8674,-1.4979,0;-.8675,1.5033,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;
Duplicates	CHEMBL5197636_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p0.sdf