CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110698 (11573)

Formula C₁₅H₁₆BrN₅O₂

MW 378.23

InChIKey FTVQJMKUEVCXGK-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 3

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 2.81

logP 3.3972

PSA 89.66

MR 90.3049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.51843

PM7_Total_Energy_ev -3799.73538

PM7_Electronic_Energy_ev -26969.98589

PM7_Dipole_Debye 5.19038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 353.67

PM7_COSMO_Volue_cubic_ang 384.87

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.954756377090603

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

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

Canonical_SMILES CN(C(=O)c1cc2nc(nn2c(c1)N)c1ccc(o1)Br)CCC

InChI 1/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-4-5-11(16)23-10/h4-5,7-8H,3,6,17H2,1-2H3

InChI_3D 1S/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-4-5-11(16)23-10/h4-5,7-8H,3,6,17H2,1-2H3

AuxInfo 1/0/N:12,13,14,1,2,15,8,7,9,3,4,10,6,5,11,23,19,16,17,20,18,21,22/rA:39nCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;;d7s8;d8;s9;;;s12;s14;s5d6;d5;s6s10s17;s10;s11s13s15;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;-1.5143,-1.8829,0;-4.977,-2.8878,0;-2.3824,-.3841,0;-4.1117,-2.3866,0;-3.2464,-1.8854,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-2.381,-1.3841,0;-1.5129,-2.8829,0;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;-4.7264,-3.3204,0;-5.2276,-2.4551,0;-5.4097,-3.1384,0;-1.8824,-.3834,0;-2.8824,-.3848,0;-2.3831,.1159,0;-3.8611,-2.8192,0;-4.3623,-1.9539,0;-2.9958,-2.318,0;-3.497,-1.4527,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL110698

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110698.sdf

Formula	C₁₅H₁₆BrN₅O₂
MW	378.23
InChIKey	FTVQJMKUEVCXGK-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	3
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	2.81
logP	3.3972
PSA	89.66
MR	90.3049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.51843
PM7_Total_Energy_ev	-3799.73538
PM7_Electronic_Energy_ev	-26969.98589
PM7_Dipole_Debye	5.19038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	353.67
PM7_COSMO_Volue_cubic_ang	384.87
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.954756377090603
OPENEYE_Name	5-amino-2-(5-bromo-2-furyl)-~{N}-methyl-~{N}-propyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
SMILES	c1cc(oc1c2nc3cc(cc(n3n2)N)C(=O)N(C)CCC)Br
Canonical_SMILES	CN(C(=O)c1cc2nc(nn2c(c1)N)c1ccc(o1)Br)CCC
InChI	1/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-4-5-11(16)23-10/h4-5,7-8H,3,6,17H2,1-2H3
InChI_3D	1S/C15H16BrN5O2/c1-3-6-20(2)15(22)9-7-12(17)21-13(8-9)18-14(19-21)10-4-5-11(16)23-10/h4-5,7-8H,3,6,17H2,1-2H3
AuxInfo	1/0/N:12,13,14,1,2,15,8,7,9,3,4,10,6,5,11,23,19,16,17,20,18,21,22/rA:39nCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;s6;;d7s8;d8;s9;;;s12;s14;s5d6;d5;s6s10s17;s10;s11s13s15;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;-1.5143,-1.8829,0;-4.977,-2.8878,0;-2.3824,-.3841,0;-4.1117,-2.3866,0;-3.2464,-1.8854,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;-2.381,-1.3841,0;-1.5129,-2.8829,0;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;-4.7264,-3.3204,0;-5.2276,-2.4551,0;-5.4097,-3.1384,0;-1.8824,-.3834,0;-2.8824,-.3848,0;-2.3831,.1159,0;-3.8611,-2.8192,0;-4.3623,-1.9539,0;-2.9958,-2.318,0;-3.497,-1.4527,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL110698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110698.sdf