CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194855_t0 (2537503)

Formula C₁₂H₇Br₂N₃O

MW 369.01

InChIKey FVHJGGSAUVMAIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 3.8462

PSA 42.46

MR 75.9677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.79221

PM7_Total_Energy_ev -2863.01859

PM7_Electronic_Energy_ev -17614.42689

PM7_Dipole_Debye 4.79511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 277.58

PM7_COSMO_Volue_cubic_ang 299.54

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.4090478425888935

OPENEYE_Name 5-bromo-2-(4-bromophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

SMILES c1cc(ccc1c2nc3cccc(n3[n+]2[O-])Br)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(n1O)c(Br)ccc2

InChI 1/C12H7Br2N3O/c13-9-6-4-8(5-7-9)12-15-11-3-1-2-10(14)16(11)17(12)18/h1-7H

InChI_3D 1S/C12H8Br2N3O/c13-9-6-4-8(5-7-9)12-15-11-3-1-2-10(14)16(11)17(12)18/h1-7,18H

AuxInfo 1/0/N:10,11,9,1,2,3,4,5,6,12,8,7,17,18,13,14,15,16/E:(4,5)(6,7)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-BrBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;s10;d11;s7d8;s8s12;d7s14;s15;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;7.2962,.5024,0;.868,2.5137,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;

Duplicates CHEMBL5194855_t0;CHEMBL5194855_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194855_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194855_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194855_t0.sdf

Formula	C₁₂H₇Br₂N₃O
MW	369.01
InChIKey	FVHJGGSAUVMAIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	3.8462
PSA	42.46
MR	75.9677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.79221
PM7_Total_Energy_ev	-2863.01859
PM7_Electronic_Energy_ev	-17614.42689
PM7_Dipole_Debye	4.79511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	277.58
PM7_COSMO_Volue_cubic_ang	299.54
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.4090478425888935
OPENEYE_Name	5-bromo-2-(4-bromophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(ccc1c2nc3cccc(n3[n+]2[O-])Br)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(n1O)c(Br)ccc2
InChI	1/C12H7Br2N3O/c13-9-6-4-8(5-7-9)12-15-11-3-1-2-10(14)16(11)17(12)18/h1-7H
InChI_3D	1S/C12H8Br2N3O/c13-9-6-4-8(5-7-9)12-15-11-3-1-2-10(14)16(11)17(12)18/h1-7,18H
AuxInfo	1/0/N:10,11,9,1,2,3,4,5,6,12,8,7,17,18,13,14,15,16/E:(4,5)(6,7)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-BrBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;d9;s10;d11;s7d8;s8s12;d7s14;s15;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;2.6938,1.3168,0;3.0028,2.2678,0;7.2962,.5024,0;.868,2.5137,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;
Duplicates	CHEMBL5194855_t0;CHEMBL5194855_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194855_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194855_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194855_t0.sdf