CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186013 (2527830)

Formula C₁₃H₈BrN₅O

MW 330.14

InChIKey CNPLAHBKWSNADG-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.4634

PSA 82.24

MR 78.0944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.97749

PM7_Total_Energy_ev -3150.49142

PM7_Electronic_Energy_ev -20424.41592

PM7_Dipole_Debye 3.28512

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 286.6

PM7_COSMO_Volue_cubic_ang 304

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 3.3060873478860873

OPENEYE_Name 9-bromo-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

SMILES c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)N)Br

Canonical_SMILES Brc1ccc2c(c1)c1nc(nn1c(n2)N)c1ccco1

InChI 1/C13H8BrN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)/f/h15H2

InChI_3D 1S/C13H8BrN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)

AuxInfo 1/1/N:1,4,3,2,6,5,9,7,8,10,11,12,13,20,18,16,14,15,17,19/F:m/rA:28nCCCCCCCCCCCCCNNNNNOBrHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;s11d12;d11;s8d13;s12s13s15;s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s18;s18;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.3191,3.5671,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL5186013

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186013.sdf

Formula	C₁₃H₈BrN₅O
MW	330.14
InChIKey	CNPLAHBKWSNADG-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.4634
PSA	82.24
MR	78.0944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.97749
PM7_Total_Energy_ev	-3150.49142
PM7_Electronic_Energy_ev	-20424.41592
PM7_Dipole_Debye	3.28512
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	286.6
PM7_COSMO_Volue_cubic_ang	304
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	3.3060873478860873
OPENEYE_Name	9-bromo-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILES	c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)N)Br
Canonical_SMILES	Brc1ccc2c(c1)c1nc(nn1c(n2)N)c1ccco1
InChI	1/C13H8BrN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)/f/h15H2
InChI_3D	1S/C13H8BrN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
AuxInfo	1/1/N:1,4,3,2,6,5,9,7,8,10,11,12,13,20,18,16,14,15,17,19/F:m/rA:28nCCCCCCCCCCCCCNNNNNOBrHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;s11d12;d11;s8d13;s12s13s15;s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s18;s18;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;5.3191,3.5671,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL5186013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186013.sdf