CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08537_p7 (8148)

Formula C₁₈H₁₅BrN₅

MW 381.25

InChIKey LZLKFNBMXXLTLX-TUAJAQJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.4531

PSA 58.01

MR 98.6734

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 288.00388

PM7_Total_Energy_ev -3558.19987

PM7_Electronic_Energy_ev -26438.50087

PM7_Dipole_Debye 2.78395

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.241

PM7_LUMO_Energy_ev -4.519

PM7_COSMO_Area_square_ang 358.18

PM7_COSMO_Volue_cubic_ang 392.39

PM7_Electron_Affinity_ev 4.519

PM7_Ionization_Energy_ev 12.241

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -8.38

PM7_Electronigativity_ev 8.38

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 9.094068894068894

OPENEYE_Name 3-bromo-6-phenyl-~{N}-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-8-amine

SMILES c1ccc(cc1)c2cc(c3[nH+]cc(n3c2)Br)NCc4cncnc4

Canonical_SMILES Brc1c[nH]c2n1cc(cc2NCc1cncnc1)c1ccccc1

InChI 1/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2/p+1/fC18H15BrN5/h23H/q+1

InChI_3D 1S/C18H15BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22-23H,9H2

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,18,8,15,9,11,10,16,17,12,13,24,19,20,23,21,22/E:(2,3)(4,5)(7,8)(20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNN+NNBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;d8;;;;s10s14d15;s13d14;s11;s6d9;d7s9;s8d13;s12s13s15;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;s18;s23;s21;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7352,2.0066,0;-.8654,3.5079,0;3.2858,-.5036,0;-2.6005,3.5101,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;-2.6077,2.5052,0;-1.7294,4.0115,0;2.6938,.311,0;1.736,-1.0071,0;.868,1.5079,0;3.0028,-2.2695,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7344,1.5066,0;-.4321,3.7573,0;3.7858,-.5036,0;-3.0324,3.762,0;-.4337,.2487,0;.8677,-2.0037,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;2.8483,.7865,0;

Duplicates DB08537_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08537_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08537_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08537_p7.sdf

Formula	C₁₈H₁₅BrN₅
MW	381.25
InChIKey	LZLKFNBMXXLTLX-TUAJAQJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.4531
PSA	58.01
MR	98.6734
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	288.00388
PM7_Total_Energy_ev	-3558.19987
PM7_Electronic_Energy_ev	-26438.50087
PM7_Dipole_Debye	2.78395
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.241
PM7_LUMO_Energy_ev	-4.519
PM7_COSMO_Area_square_ang	358.18
PM7_COSMO_Volue_cubic_ang	392.39
PM7_Electron_Affinity_ev	4.519
PM7_Ionization_Energy_ev	12.241
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-8.38
PM7_Electronigativity_ev	8.38
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	9.094068894068894
OPENEYE_Name	3-bromo-6-phenyl-~{N}-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-8-amine
SMILES	c1ccc(cc1)c2cc(c3[nH+]cc(n3c2)Br)NCc4cncnc4
Canonical_SMILES	Brc1c[nH]c2n1cc(cc2NCc1cncnc1)c1ccccc1
InChI	1/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2/p+1/fC18H15BrN5/h23H/q+1
InChI_3D	1S/C18H15BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22-23H,9H2
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,18,8,15,9,11,10,16,17,12,13,24,19,20,23,21,22/E:(2,3)(4,5)(7,8)(20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNN+NNBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7;d8;;;;s10s14d15;s13d14;s11;s6d9;d7s9;s8d13;s12s13s15;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;s18;s23;s21;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7352,2.0066,0;-.8654,3.5079,0;3.2858,-.5036,0;-2.6005,3.5101,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;-2.6077,2.5052,0;-1.7294,4.0115,0;2.6938,.311,0;1.736,-1.0071,0;.868,1.5079,0;3.0028,-2.2695,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7344,1.5066,0;-.4321,3.7573,0;3.7858,-.5036,0;-3.0324,3.762,0;-.4337,.2487,0;.8677,-2.0037,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;2.8483,.7865,0;
Duplicates	DB08537_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08537_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08537_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08537_p7.sdf