CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189449 (2531520)

Formula C₁₂H₉BrN₄

MW 289.13

InChIKey FESFLHSQFMWFJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.3222

PSA 56.21

MR 70.5274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.29898

PM7_Total_Energy_ev -2560.6668

PM7_Electronic_Energy_ev -15885.64208

PM7_Dipole_Debye 8.45725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 258.19

PM7_COSMO_Volue_cubic_ang 274.64

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 2.9436236777868188

OPENEYE_Name 2-(4-bromophenyl)imidazo[1,2-a]pyrimidin-3-amine

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)N)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(c1N)cccn2

InChI 1/C12H9BrN4/c13-9-4-2-8(3-5-9)10-11(14)17-7-1-6-15-12(17)16-10/h1-7H,14H2

InChI_3D 1S/C12H9BrN4/c13-9-4-2-8(3-5-9)10-11(14)17-7-1-6-15-12(17)16-10/h1-7H,14H2

AuxInfo 1/0/N:10,1,2,3,4,12,11,5,6,7,8,9,17,16,14,13,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCNNNNBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;s7d9;s9d12;s8s9s11;s8;s6;s1;s2;s3;s4;s10;s11;s12;s16;s16;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.9001,2.3469,0;3.7237,2.0793,0;

Duplicates CHEMBL5189449

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189449.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189449.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189449.sdf

Formula	C₁₂H₉BrN₄
MW	289.13
InChIKey	FESFLHSQFMWFJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.3222
PSA	56.21
MR	70.5274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.29898
PM7_Total_Energy_ev	-2560.6668
PM7_Electronic_Energy_ev	-15885.64208
PM7_Dipole_Debye	8.45725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	258.19
PM7_COSMO_Volue_cubic_ang	274.64
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	2.9436236777868188
OPENEYE_Name	2-(4-bromophenyl)imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)N)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(c1N)cccn2
InChI	1/C12H9BrN4/c13-9-4-2-8(3-5-9)10-11(14)17-7-1-6-15-12(17)16-10/h1-7H,14H2
InChI_3D	1S/C12H9BrN4/c13-9-4-2-8(3-5-9)10-11(14)17-7-1-6-15-12(17)16-10/h1-7H,14H2
AuxInfo	1/0/N:10,1,2,3,4,12,11,5,6,7,8,9,17,16,14,13,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCNNNNBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;s7d9;s9d12;s8s9s11;s8;s6;s1;s2;s3;s4;s10;s11;s12;s16;s16;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;2.9001,2.3469,0;3.7237,2.0793,0;
Duplicates	CHEMBL5189449
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189449.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189449.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189449.sdf