CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06414 (5832)

Formula C₂₀H₁₅BrN₆O

MW 435.28

InChIKey PYGWGZALEOIKDF-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 5.37156

PSA 120.64

MR 109.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.34972

PM7_Total_Energy_ev -4292.25253

PM7_Electronic_Energy_ev -34948.6882

PM7_Dipole_Debye 10.03454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 381.67

PM7_COSMO_Volue_cubic_ang 468.63

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.331155702851426

OPENEYE_Name 4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(c(c(n2)Oc3c(cc(cc3C)C#N)C)Br)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br

InChI 1/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/f/h25H,24H2

InChI_3D 1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

AuxInfo 1/1/N:19,20,3,4,5,6,7,8,1,2,11,12,9,10,13,15,14,16,17,18,28,21,22,25,26,23,24,27/E:(1,2)(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;s1s3d4;s2d7s8;s7;d8;s5d6;d11s12;;d15;s15;;s11;s12;t1;t2;s16d18;d17s18;s16;s13s18;s14s17;s15;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s25;s25;s26;/rC:2.6139,5.513,0;4.3405,-4.2528,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6099,-4.2553,0;3.4774,-2.7528,0;2.611,4.513,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8748,-4.2553,0;2.6098,-1.2502,0;2.6167,6.513,0;5.2065,-4.7528,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6106,-4.7553,0;3.9108,-2.5034,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates DB06414

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06414.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06414.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06414.sdf

Formula	C₂₀H₁₅BrN₆O
MW	435.28
InChIKey	PYGWGZALEOIKDF-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	5.37156
PSA	120.64
MR	109.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.34972
PM7_Total_Energy_ev	-4292.25253
PM7_Electronic_Energy_ev	-34948.6882
PM7_Dipole_Debye	10.03454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	381.67
PM7_COSMO_Volue_cubic_ang	468.63
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.331155702851426
OPENEYE_Name	4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(c(c(n2)Oc3c(cc(cc3C)C#N)C)Br)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
InChI	1/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)/f/h25H,24H2
InChI_3D	1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
AuxInfo	1/1/N:19,20,3,4,5,6,7,8,1,2,11,12,9,10,13,15,14,16,17,18,28,21,22,25,26,23,24,27/E:(1,2)(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;s1s3d4;s2d7s8;s7;d8;s5d6;d11s12;;d15;s15;;s11;s12;t1;t2;s16d18;d17s18;s16;s13s18;s14s17;s15;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s25;s25;s26;/rC:2.6139,5.513,0;4.3405,-4.2528,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6099,-4.2553,0;3.4774,-2.7528,0;2.611,4.513,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8748,-4.2553,0;2.6098,-1.2502,0;2.6167,6.513,0;5.2065,-4.7528,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6106,-4.7553,0;3.9108,-2.5034,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	DB06414
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06414.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06414.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06414.sdf