CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196879 (2539725)

Formula C₁₇H₁₇N₇O

MW 335.37

InChIKey QKLBMFTVXPRXDX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.1074

PSA 88.31

MR 95.4707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.32657

PM7_Total_Energy_ev -3913.36398

PM7_Electronic_Energy_ev -30488.35873

PM7_Dipole_Debye 5.83288

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 339.01

PM7_COSMO_Volue_cubic_ang 383.34

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.1224626528442316

OPENEYE_Name 5'-methyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclobutane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one

SMILES c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)C5(C(=O)N2C)CCC5

Canonical_SMILES O=C1N(C)c2c(C31CCC3)nc(nc2)Nc1cn2ncnc2cc1C

InChI 1/C17H17N7O/c1-10-6-13-19-9-20-24(13)8-11(10)21-16-18-7-12-14(22-16)17(4-3-5-17)15(25)23(12)2/h6-9H,3-5H2,1-2H3,(H,18,21,22)/f/h21H

InChI_3D 1S/C17H17N7O/c1-10-6-13-19-9-20-24(13)8-11(10)21-16-18-7-12-14(22-16)17(4-3-5-17)15(25)23(12)2/h6-9H,3-5H2,1-2H3,(H,18,21,22)

AuxInfo 1/1/N:16,17,12,13,14,7,1,8,2,9,10,3,5,4,11,6,15,18,19,20,24,21,23,22,25/E:(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;s12;s12;s4s11s13s14;s9;;s1d6;s2d5;d2;d4s6;s5s8s20;s3s11s17;s6s10;d11;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s24;/rC:-1.7278,-4.0082,0;3.2858,-.5036,0;-.8611,-4.507,0;.0042,-4.0058,0;1.736,0,0;-.8639,-2.507,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;.3428,-5.588,0;2.1312,-4.3779,0;1.5877,-5.2173,0;1.2918,-3.8345,0;.7483,-4.6739,0;-.8675,.4975,0;-1.3199,-6.2289,0;-1.7292,-3.0082,0;2.6938,.311,0;2.6938,-1.3184,0;.0028,-3.0058,0;1.736,-1.0071,0;-.6518,-5.4849,0;-.8653,-1.507,0;.844,-6.4533,0;-2.1605,-4.2588,0;3.7858,-.5036,0;.868,1.0079,0;.8677,-2.0037,0;2.5509,-4.6496,0;2.4029,-3.9582,0;1.316,-5.6371,0;2.0074,-5.4891,0;1.5635,-3.4147,0;.872,-3.5627,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-1.692,-5.8949,0;-.9479,-6.563,0;-1.654,-6.601,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5196879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196879.sdf

Formula	C₁₇H₁₇N₇O
MW	335.37
InChIKey	QKLBMFTVXPRXDX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.1074
PSA	88.31
MR	95.4707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.32657
PM7_Total_Energy_ev	-3913.36398
PM7_Electronic_Energy_ev	-30488.35873
PM7_Dipole_Debye	5.83288
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	339.01
PM7_COSMO_Volue_cubic_ang	383.34
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.1224626528442316
OPENEYE_Name	5'-methyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclobutane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
SMILES	c1c2c(nc(n1)Nc3cn4c(cc3C)ncn4)C5(C(=O)N2C)CCC5
Canonical_SMILES	O=C1N(C)c2c(C31CCC3)nc(nc2)Nc1cn2ncnc2cc1C
InChI	1/C17H17N7O/c1-10-6-13-19-9-20-24(13)8-11(10)21-16-18-7-12-14(22-16)17(4-3-5-17)15(25)23(12)2/h6-9H,3-5H2,1-2H3,(H,18,21,22)/f/h21H
InChI_3D	1S/C17H17N7O/c1-10-6-13-19-9-20-24(13)8-11(10)21-16-18-7-12-14(22-16)17(4-3-5-17)15(25)23(12)2/h6-9H,3-5H2,1-2H3,(H,18,21,22)
AuxInfo	1/1/N:16,17,12,13,14,7,1,8,2,9,10,3,5,4,11,6,15,18,19,20,24,21,23,22,25/E:(4,5)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;s5;;d7;d8s9;;;s12;s12;s4s11s13s14;s9;;s1d6;s2d5;d2;d4s6;s5s8s20;s3s11s17;s6s10;d11;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s24;/rC:-1.7278,-4.0082,0;3.2858,-.5036,0;-.8611,-4.507,0;.0042,-4.0058,0;1.736,0,0;-.8639,-2.507,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;.3428,-5.588,0;2.1312,-4.3779,0;1.5877,-5.2173,0;1.2918,-3.8345,0;.7483,-4.6739,0;-.8675,.4975,0;-1.3199,-6.2289,0;-1.7292,-3.0082,0;2.6938,.311,0;2.6938,-1.3184,0;.0028,-3.0058,0;1.736,-1.0071,0;-.6518,-5.4849,0;-.8653,-1.507,0;.844,-6.4533,0;-2.1605,-4.2588,0;3.7858,-.5036,0;.868,1.0079,0;.8677,-2.0037,0;2.5509,-4.6496,0;2.4029,-3.9582,0;1.316,-5.6371,0;2.0074,-5.4891,0;1.5635,-3.4147,0;.872,-3.5627,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;-1.692,-5.8949,0;-.9479,-6.563,0;-1.654,-6.601,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5196879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196879.sdf