CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197636_p7 (2540520)

Formula C₁₄H₉Br₂N₂O

MW 381.05

InChIKey NYSIKARLXSDXJE-ZBEJYKJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 2.9814

PSA 37.27

MR 83.0517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.98316

PM7_Total_Energy_ev -2944.90063

PM7_Electronic_Energy_ev -19037.52226

PM7_Dipole_Debye 4.15626

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.943

PM7_LUMO_Energy_ev -5.72

PM7_COSMO_Area_square_ang 297.17

PM7_COSMO_Volue_cubic_ang 324.6

PM7_Electron_Affinity_ev 5.72

PM7_Ionization_Energy_ev 12.943

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -9.3315

PM7_Electronigativity_ev 9.3315

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 12.055502180534404

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

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=[NH+]2)Br)Br

Canonical_SMILES Brc1cc(Br)c2n(c1)c(=O)/c(=C/c1ccccc1)/[nH]2

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/p+1/fC14H9Br2N2O/h17H/q+1

InChI_3D 1S/C14H9Br2N2O/c15-10-7-11(16)13-17-12(14(19)18(13)8-10)6-9-4-2-1-3-5-9/h1-8,17H/b12-6-

AuxInfo 1/1/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)/F:m/E:m/rA:28nCCCCCCCCCCCCCCN+NOBrBrHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s11d12;s8s12s13;d13;s9;s10;s1;s2;s3;s4;s5;s7;s8;s14;s15;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,-2.2695,0;.868,1.5079,0;-.8653,-1.507,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;

Duplicates CHEMBL5197636_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p7.sdf

Formula	C₁₄H₉Br₂N₂O
MW	381.05
InChIKey	NYSIKARLXSDXJE-ZBEJYKJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	2.9814
PSA	37.27
MR	83.0517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.98316
PM7_Total_Energy_ev	-2944.90063
PM7_Electronic_Energy_ev	-19037.52226
PM7_Dipole_Debye	4.15626
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.943
PM7_LUMO_Energy_ev	-5.72
PM7_COSMO_Area_square_ang	297.17
PM7_COSMO_Volue_cubic_ang	324.6
PM7_Electron_Affinity_ev	5.72
PM7_Ionization_Energy_ev	12.943
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-9.3315
PM7_Electronigativity_ev	9.3315
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	12.055502180534404
OPENEYE_Name	(2~{Z})-2-benzylidene-6,8-dibromo-imidazo[1,2-a]pyridin-1-ium-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=[NH+]2)Br)Br
Canonical_SMILES	Brc1cc(Br)c2n(c1)c(=O)/c(=C/c1ccccc1)/[nH]2
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/p+1/fC14H9Br2N2O/h17H/q+1
InChI_3D	1S/C14H9Br2N2O/c15-10-7-11(16)13-17-12(14(19)18(13)8-10)6-9-4-2-1-3-5-9/h1-8,17H/b12-6-
AuxInfo	1/1/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)/F:m/E:m/rA:28nCCCCCCCCCCCCCCN+NOBrBrHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;;s9;s11;s6w11;s11d12;s8s12s13;d13;s9;s10;s1;s2;s3;s4;s5;s7;s8;s14;s15;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,-2.2695,0;.868,1.5079,0;-.8653,-1.507,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;
Duplicates	CHEMBL5197636_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197636_p7.sdf