CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191065_t0 (2533341)

Formula C₁₉H₁₉N₅O₂

MW 349.39

InChIKey YSIMHBIGEXRRJS-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.1504

PSA 88.71

MR 98.7144

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.43511

PM7_Total_Energy_ev -4109.34229

PM7_Electronic_Energy_ev -32019.72515

PM7_Dipole_Debye 2.56766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 361.95

PM7_COSMO_Volue_cubic_ang 415.92

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.88720252022402

OPENEYE_Name 2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-imidazo[4,5-b]pyridine

SMILES c1cc2c(nc1)[nH]c(n2)c3cc([nH]n3)CCc4cc(cc(c4)OC)OC

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)nccc3)cc(c1)OC

InChI 1/C19H19N5O2/c1-25-14-8-12(9-15(11-14)26-2)5-6-13-10-17(24-23-13)19-21-16-4-3-7-20-18(16)22-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)/f/h22-23H

InChI_3D 1S/C19H19N5O2/c1-25-14-8-12(9-15(11-14)26-2)5-6-13-10-17(24-23-13)19-21-16-4-3-7-20-18(16)22-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)

AuxInfo 1/1/N:16,17,1,2,18,19,7,3,4,6,5,8,13,10,11,9,12,14,15,20,21,24,23,22,25,26/E:(1,2)(8,9)(14,15)(25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2;s3d5;d4s5;s6;d6;d9;s12;;;s8;s13s18;d7s14;s9d15;d12;s13s22;s14s15;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:;.868,.5079,0;8.1434,-3.7668,0;9.1675,-2.3662,0;9.8685,-3.9533,0;4.8711,-1.3143,0;0,-1.0058,0;8.248,-2.7722,0;1.736,0,0;8.9489,-4.3594,0;9.9824,-2.9546,0;4.2858,-.5035,0;5.8237,-1.0051,0;1.736,-1.0071,0;3.2858,-.5036,0;9.6464,-5.9448,0;11.0047,-1.5564,0;7.4399,-2.1832,0;6.6318,-1.5942,0;.868,-1.5037,0;2.6938,.311,0;4.8713,.3076,0;5.8265,-.0035,0;2.6938,-1.3184,0;8.84,-5.3534,0;10.8972,-2.5506,0;-.4337,.2487,0;.868,1.0079,0;7.686,-3.9688,0;9.2198,-1.8689,0;10.2712,-4.2496,0;4.7158,-1.7895,0;-.4327,-1.2564,0;9.9421,-5.5416,0;9.3507,-6.348,0;10.0496,-6.2405,0;10.5076,-1.5027,0;11.5018,-1.6102,0;11.0585,-1.0593,0;7.1454,-2.5873,0;7.7344,-1.7792,0;6.9263,-1.1901,0;6.3373,-1.9982,0;6.2315,.2896,0;2.8483,-1.7939,0;

Duplicates CHEMBL5191065_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191065_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191065_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191065_t0.sdf

Formula	C₁₉H₁₉N₅O₂
MW	349.39
InChIKey	YSIMHBIGEXRRJS-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.1504
PSA	88.71
MR	98.7144
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.43511
PM7_Total_Energy_ev	-4109.34229
PM7_Electronic_Energy_ev	-32019.72515
PM7_Dipole_Debye	2.56766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	361.95
PM7_COSMO_Volue_cubic_ang	415.92
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.88720252022402
OPENEYE_Name	2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-3~{H}-imidazo[4,5-b]pyridine
SMILES	c1cc2c(nc1)[nH]c(n2)c3cc([nH]n3)CCc4cc(cc(c4)OC)OC
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)c2nc3c([nH]2)nccc3)cc(c1)OC
InChI	1/C19H19N5O2/c1-25-14-8-12(9-15(11-14)26-2)5-6-13-10-17(24-23-13)19-21-16-4-3-7-20-18(16)22-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)/f/h22-23H
InChI_3D	1S/C19H19N5O2/c1-25-14-8-12(9-15(11-14)26-2)5-6-13-10-17(24-23-13)19-21-16-4-3-7-20-18(16)22-19/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)
AuxInfo	1/1/N:16,17,1,2,18,19,7,3,4,6,5,8,13,10,11,9,12,14,15,20,21,24,23,22,25,26/E:(1,2)(8,9)(14,15)(25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2;s3d5;d4s5;s6;d6;d9;s12;;;s8;s13s18;d7s14;s9d15;d12;s13s22;s14s15;s10s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;/rC:;.868,.5079,0;8.1434,-3.7668,0;9.1675,-2.3662,0;9.8685,-3.9533,0;4.8711,-1.3143,0;0,-1.0058,0;8.248,-2.7722,0;1.736,0,0;8.9489,-4.3594,0;9.9824,-2.9546,0;4.2858,-.5035,0;5.8237,-1.0051,0;1.736,-1.0071,0;3.2858,-.5036,0;9.6464,-5.9448,0;11.0047,-1.5564,0;7.4399,-2.1832,0;6.6318,-1.5942,0;.868,-1.5037,0;2.6938,.311,0;4.8713,.3076,0;5.8265,-.0035,0;2.6938,-1.3184,0;8.84,-5.3534,0;10.8972,-2.5506,0;-.4337,.2487,0;.868,1.0079,0;7.686,-3.9688,0;9.2198,-1.8689,0;10.2712,-4.2496,0;4.7158,-1.7895,0;-.4327,-1.2564,0;9.9421,-5.5416,0;9.3507,-6.348,0;10.0496,-6.2405,0;10.5076,-1.5027,0;11.5018,-1.6102,0;11.0585,-1.0593,0;7.1454,-2.5873,0;7.7344,-1.7792,0;6.9263,-1.1901,0;6.3373,-1.9982,0;6.2315,.2896,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5191065_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191065_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191065_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191065_t0.sdf