CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186733_p7 (2528606)

Formula C₁₅H₁₆N₃O₂

MW 270.31

InChIKey CYYPEWAGGYYYPD-ALQDCQTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.3961

PSA 64.68

MR 78.9791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.03251

PM7_Total_Energy_ev -3200.21791

PM7_Electronic_Energy_ev -21925.8468

PM7_Dipole_Debye 8.0601

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.689

PM7_LUMO_Energy_ev -4.231

PM7_COSMO_Area_square_ang 298.22

PM7_COSMO_Volue_cubic_ang 318.82

PM7_Electron_Affinity_ev 4.231

PM7_Ionization_Energy_ev 11.689

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -7.96

PM7_Electronigativity_ev 7.96

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 8.495789755966747

OPENEYE_Name 2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-1-ium-7-amine

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)N

InChI 1/C15H15N3O2/c1-19-11-3-4-12(14(8-11)20-2)13-9-18-6-5-10(16)7-15(18)17-13/h3-9H,16H2,1-2H3/p+1/fC15H16N3O2/h17H/q+1

InChI_3D 1S/C15H16N3O2/c1-19-11-3-4-12(14(8-11)20-2)13-9-18-6-5-10(16)7-15(18)17-13/h3-9,17H,16H2,1-2H3

AuxInfo 1/1/N:14,15,2,1,11,12,10,3,4,13,6,5,8,7,9,18,16,17,19,20/F:m/rA:36nCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s8d9;s4s9s12;s13;s6s14;s7s15;s1;s2;s3;s4;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;s18;s16;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;7.7871,.3782,0;4.7911,-3.1075,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;4.3588,-3.3588,0;5.2233,-2.8562,0;5.0424,-3.5398,0;-.8646,-2.007,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;

Duplicates CHEMBL5186733_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186733_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186733_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186733_p7.sdf

Formula	C₁₅H₁₆N₃O₂
MW	270.31
InChIKey	CYYPEWAGGYYYPD-ALQDCQTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.3961
PSA	64.68
MR	78.9791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.03251
PM7_Total_Energy_ev	-3200.21791
PM7_Electronic_Energy_ev	-21925.8468
PM7_Dipole_Debye	8.0601
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.689
PM7_LUMO_Energy_ev	-4.231
PM7_COSMO_Area_square_ang	298.22
PM7_COSMO_Volue_cubic_ang	318.82
PM7_Electron_Affinity_ev	4.231
PM7_Ionization_Energy_ev	11.689
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-7.96
PM7_Electronigativity_ev	7.96
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	8.495789755966747
OPENEYE_Name	2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-1-ium-7-amine
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)N
InChI	1/C15H15N3O2/c1-19-11-3-4-12(14(8-11)20-2)13-9-18-6-5-10(16)7-15(18)17-13/h3-9H,16H2,1-2H3/p+1/fC15H16N3O2/h17H/q+1
InChI_3D	1S/C15H16N3O2/c1-19-11-3-4-12(14(8-11)20-2)13-9-18-6-5-10(16)7-15(18)17-13/h3-9,17H,16H2,1-2H3
AuxInfo	1/1/N:14,15,2,1,11,12,10,3,4,13,6,5,8,7,9,18,16,17,19,20/F:m/rA:36nCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s8d9;s4s9s12;s13;s6s14;s7s15;s1;s2;s3;s4;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;s18;s16;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;7.7871,.3782,0;4.7911,-3.1075,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;4.3588,-3.3588,0;5.2233,-2.8562,0;5.0424,-3.5398,0;-.8646,-2.007,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5186733_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186733_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186733_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186733_p7.sdf