CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08535 (8145)

Formula C₁₈H₁₄BrN₅

MW 380.25

InChIKey SMIZFGZXFDGISG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.2389

PSA 55.11

MR 97.7107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.95136

PM7_Total_Energy_ev -3550.53987

PM7_Electronic_Energy_ev -26125.56255

PM7_Dipole_Debye 5.08685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 358.01

PM7_COSMO_Volue_cubic_ang 390.31

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.905529240506329

OPENEYE_Name 3-bromo-5-phenyl-~{N}-(3-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SMILES c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4

Canonical_SMILES Brc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1

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

InChI_3D 1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,15,9,18,10,12,11,13,16,17,14,24,19,23,20,21,22/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;s10;d13;;s11s15;d15;s12;d8s9;d10;s14d16;s14s17s20;s17s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s23;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-2.599,2.5054,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7308,2.0091,0;-2.6005,3.5106,0;-.8655,3.5131,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;-1.7337,4.0195,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.0028,-2.2695,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-3.0313,2.2541,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7301,1.5091,0;-3.0346,3.7587,0;-.4321,3.7624,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;

Duplicates DB08535

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08535.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08535.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08535.sdf

Formula	C₁₈H₁₄BrN₅
MW	380.25
InChIKey	SMIZFGZXFDGISG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.2389
PSA	55.11
MR	97.7107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.95136
PM7_Total_Energy_ev	-3550.53987
PM7_Electronic_Energy_ev	-26125.56255
PM7_Dipole_Debye	5.08685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	358.01
PM7_COSMO_Volue_cubic_ang	390.31
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.905529240506329
OPENEYE_Name	3-bromo-5-phenyl-~{N}-(3-pyridylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILES	c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
Canonical_SMILES	Brc1cnn2c1nc(cc2NCc1cccnc1)c1ccccc1
InChI	1/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
InChI_3D	1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,15,9,18,10,12,11,13,16,17,14,24,19,23,20,21,22/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;s10;d13;;s11s15;d15;s12;d8s9;d10;s14d16;s14s17s20;s17s18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s23;/rC:-2.605,-2.5147,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-2.599,2.5054,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-1.7308,2.0091,0;-2.6005,3.5106,0;-.8655,3.5131,0;3.2858,-.5036,0;-.8653,-1.507,0;-.864,2.5079,0;2.6938,-1.3184,0;1.736,-1.0071,0;;0,-1.0058,0;.868,.5079,0;.002,2.0079,0;-1.7337,4.0195,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.0028,-2.2695,0;-3.0376,-2.7653,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-3.0313,2.2541,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-1.7301,1.5091,0;-3.0346,3.7587,0;-.4321,3.7624,0;3.7858,-.5036,0;-.4337,.2487,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;
Duplicates	DB08535
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08535.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08535.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08535.sdf