CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110069 (10857)

Formula C₁₅H₁₆BrN₅O₂

MW 378.23

InChIKey MMYMZKBXMZBLCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.3972

PSA 89.66

MR 90.3049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.70614

PM7_Total_Energy_ev -3799.78775

PM7_Electronic_Energy_ev -27375.71259

PM7_Dipole_Debye 5.91147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 347.32

PM7_COSMO_Volue_cubic_ang 385.64

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.950482808367396

OPENEYE_Name 5-amino-2-(5-bromo-2-furyl)-~{N},~{N}-diethyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide

SMILES c1cc(oc1c2nc3cc(cc(n3n2)N)C(=O)N(CC)CC)Br

Canonical_SMILES CCN(C(=O)c1cc(N)n2c(c1)nc(n2)c1ccc(o1)Br)CC

InChI 1/C15H16BrN5O2/c1-3-20(4-2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-5-6-11(16)23-10/h5-8H,3-4,17H2,1-2H3

InChI_3D 1S/C15H16BrN5O2/c1-3-20(4-2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-5-6-11(16)23-10/h5-8H,3-4,17H2,1-2H3

AuxInfo 1/0/N:12,13,14,15,1,2,8,7,9,3,4,10,6,5,11,23,19,16,17,20,18,21,22/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;;d7s8;d8;s9;;;s12;s13;s5d6;d5;s6s10s17;s10;s11s14s15;d11;s3s4;s4;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s19;/rC:4.8711,-1.3143,0;5.8237,-1.0051,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-.8653,-1.507,0;-1.7349,.9918,0;-3.4627,-2.0107,0;-1.7335,-.0082,0;-2.5974,-1.5094,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-1.732,-1.0082,0;-.8639,-2.507,0;4.8713,.3076,0;6.6365,.5828,0;4.7158,-1.7895,0;6.2278,-1.2996,0;.8677,-2.0037,0;-.4337,.2487,0;-2.2349,.9911,0;-1.2349,.9925,0;-1.7356,1.4918,0;-3.7133,-1.578,0;-3.8954,-2.2613,0;-3.2121,-2.4433,0;-2.2335,-.0089,0;-1.2335,-.0075,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL110069

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110069.sdf

Formula	C₁₅H₁₆BrN₅O₂
MW	378.23
InChIKey	MMYMZKBXMZBLCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.3972
PSA	89.66
MR	90.3049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.70614
PM7_Total_Energy_ev	-3799.78775
PM7_Electronic_Energy_ev	-27375.71259
PM7_Dipole_Debye	5.91147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	347.32
PM7_COSMO_Volue_cubic_ang	385.64
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.950482808367396
OPENEYE_Name	5-amino-2-(5-bromo-2-furyl)-~{N},~{N}-diethyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
SMILES	c1cc(oc1c2nc3cc(cc(n3n2)N)C(=O)N(CC)CC)Br
Canonical_SMILES	CCN(C(=O)c1cc(N)n2c(c1)nc(n2)c1ccc(o1)Br)CC
InChI	1/C15H16BrN5O2/c1-3-20(4-2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-5-6-11(16)23-10/h5-8H,3-4,17H2,1-2H3
InChI_3D	1S/C15H16BrN5O2/c1-3-20(4-2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-5-6-11(16)23-10/h5-8H,3-4,17H2,1-2H3
AuxInfo	1/0/N:12,13,14,15,1,2,8,7,9,3,4,10,6,5,11,23,19,16,17,20,18,21,22/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;;d7s8;d8;s9;;;s12;s13;s5d6;d5;s6s10s17;s10;s11s14s15;d11;s3s4;s4;s1;s2;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s19;s19;/rC:4.8711,-1.3143,0;5.8237,-1.0051,0;4.2858,-.5035,0;5.8265,-.0035,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-.8653,-1.507,0;-1.7349,.9918,0;-3.4627,-2.0107,0;-1.7335,-.0082,0;-2.5974,-1.5094,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-1.732,-1.0082,0;-.8639,-2.507,0;4.8713,.3076,0;6.6365,.5828,0;4.7158,-1.7895,0;6.2278,-1.2996,0;.8677,-2.0037,0;-.4337,.2487,0;-2.2349,.9911,0;-1.2349,.9925,0;-1.7356,1.4918,0;-3.7133,-1.578,0;-3.8954,-2.2613,0;-3.2121,-2.4433,0;-2.2335,-.0089,0;-1.2335,-.0075,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL110069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110069.sdf