CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185451 (2527243)

Formula C₁₃H₁₀N₆O

MW 266.26

InChIKey XEZWXDNHNPESDP-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.8643

PSA 108.26

MR 74.7988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.80831

PM7_Total_Energy_ev -3141.45484

PM7_Electronic_Energy_ev -20676.4551

PM7_Dipole_Debye 1.31302

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 275.65

PM7_COSMO_Volue_cubic_ang 290.18

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 2.7788449435911375

OPENEYE_Name 2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine

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

Canonical_SMILES Nc1ccc2c(c1)c1nc(nn1c(n2)N)c1ccco1

InChI 1/C13H10N6O/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,14H2,(H2,15,16)/f/h15H2

InChI_3D 1S/C13H10N6O/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,14H2,(H2,15,16)

AuxInfo 1/1/N:1,4,3,2,6,5,9,7,8,10,11,12,13,18,19,16,14,15,17,20/F:m/rA:30nCCCCCCCCCCCCCNNNNNNOHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;s11d12;d11;s8d13;s12s13s15;s9;s13;s6s10;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;/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;-.8675,1.5031,0;4.341,-.4975,0;5.3191,3.5671,0;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;-1.2998,1.2518,0;-.8689,2.0031,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL5185451

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185451.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185451.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185451.sdf

Formula	C₁₃H₁₀N₆O
MW	266.26
InChIKey	XEZWXDNHNPESDP-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.8643
PSA	108.26
MR	74.7988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.80831
PM7_Total_Energy_ev	-3141.45484
PM7_Electronic_Energy_ev	-20676.4551
PM7_Dipole_Debye	1.31302
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	275.65
PM7_COSMO_Volue_cubic_ang	290.18
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	2.7788449435911375
OPENEYE_Name	2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazoline-5,9-diamine
SMILES	c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)N)N
Canonical_SMILES	Nc1ccc2c(c1)c1nc(nn1c(n2)N)c1ccco1
InChI	1/C13H10N6O/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,14H2,(H2,15,16)/f/h15H2
InChI_3D	1S/C13H10N6O/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,14H2,(H2,15,16)
AuxInfo	1/1/N:1,4,3,2,6,5,9,7,8,10,11,12,13,18,19,16,14,15,17,20/F:m/rA:30nCCCCCCCCCCCCCNNNNNNOHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;s11d12;d11;s8d13;s12s13s15;s9;s13;s6s10;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;/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;-.8675,1.5031,0;4.341,-.4975,0;5.3191,3.5671,0;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;-1.2998,1.2518,0;-.8689,2.0031,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL5185451
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185451.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185451.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185451.sdf