CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08144 (7709)

Formula C₁₃H₉Br₂N₅

MW 395.06

InChIKey HGIPWJYTPOHUGK-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.5436

PSA 90.71

MR 86.9778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.89583

PM7_Total_Energy_ev -3093.05859

PM7_Electronic_Energy_ev -20993.79044

PM7_Dipole_Debye 3.85424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 291.6

PM7_COSMO_Volue_cubic_ang 332.74

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.348720331043098

OPENEYE_Name 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

SMILES c1cc(c(c(c1)Br)c2cc3cnc(nc3nc2N)N)Br

Canonical_SMILES Nc1ncc2c(n1)nc(c(c2)c1c(Br)cccc1Br)N

InChI 1/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)/f/h16-17H2

InChI_3D 1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,8,12,11,13,19,20,17,18,14,15,16/E:(2,3)(8,9)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNNBrBrHHHHHHHHH/rB:d1;s1;;;d4s5;s4;s7;s2d8;d3s8;s6;d7;;d5s13;d11s12;s11d13;s12;s13;s9;s10;s1;s2;s3;s4;s5;s17;s17;s18;s18;/rC:3.2458,2.8919,0;2.3767,3.3866,0;3.249,1.8867,0;-.8736,1.5102,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.0013,1.0057,0;1.514,1.8811,0;1.5108,2.8863,0;2.3831,1.3762,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,-.5,0;1.5154,-.8752,0;-4.3401,-.5034,0;.6439,3.3848,0;2.3864,.3762,0;3.6776,3.1439,0;2.3751,3.8866,0;3.6835,1.6394,0;-.8749,2.0102,0;-2.6069,2.0113,0;1.9485,-.6252,0;1.5154,-1.3752,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB08144

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08144.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08144.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08144.sdf

Formula	C₁₃H₉Br₂N₅
MW	395.06
InChIKey	HGIPWJYTPOHUGK-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.5436
PSA	90.71
MR	86.9778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.89583
PM7_Total_Energy_ev	-3093.05859
PM7_Electronic_Energy_ev	-20993.79044
PM7_Dipole_Debye	3.85424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	291.6
PM7_COSMO_Volue_cubic_ang	332.74
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.348720331043098
OPENEYE_Name	6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
SMILES	c1cc(c(c(c1)Br)c2cc3cnc(nc3nc2N)N)Br
Canonical_SMILES	Nc1ncc2c(n1)nc(c(c2)c1c(Br)cccc1Br)N
InChI	1/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)/f/h16-17H2
InChI_3D	1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,8,12,11,13,19,20,17,18,14,15,16/E:(2,3)(8,9)(14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCCNNNNNBrBrHHHHHHHHH/rB:d1;s1;;;d4s5;s4;s7;s2d8;d3s8;s6;d7;;d5s13;d11s12;s11d13;s12;s13;s9;s10;s1;s2;s3;s4;s5;s17;s17;s18;s18;/rC:3.2458,2.8919,0;2.3767,3.3866,0;3.249,1.8867,0;-.8736,1.5102,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.0013,1.0057,0;1.514,1.8811,0;1.5108,2.8863,0;2.3831,1.3762,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,-.5,0;1.5154,-.8752,0;-4.3401,-.5034,0;.6439,3.3848,0;2.3864,.3762,0;3.6776,3.1439,0;2.3751,3.8866,0;3.6835,1.6394,0;-.8749,2.0102,0;-2.6069,2.0113,0;1.9485,-.6252,0;1.5154,-1.3752,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB08144
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08144.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08144.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08144.sdf