CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193165_p7 (2535635)

Formula C₁₉H₂₄N₄O₂

MW 340.42

InChIKey CWMNJPJXUGZCBE-KIJVSFAJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.2503

PSA 58.51

MR 106.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 353.62668

PM7_Total_Energy_ev -3976.35931

PM7_Electronic_Energy_ev -31254.21223

PM7_Dipole_Debye 29.63536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.362

PM7_LUMO_Energy_ev -6.567

PM7_COSMO_Area_square_ang 368.15

PM7_COSMO_Volue_cubic_ang 411.13

PM7_Electron_Affinity_ev 6.567

PM7_Ionization_Energy_ev 13.362

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -9.9645

PM7_Electronigativity_ev 9.9645

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 14.612400331125828

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

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH2+]CC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)N1CC[NH2+]CC1

InChI 1/C19H22N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20H,6-7,9-10H2,1-2H3/p+2/fC19H24N4O2/h20-21H/q+2

InChI_3D 1S/C19H23N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20-21H,6-7,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,2,1,11,14,15,12,16,17,10,3,4,13,6,5,8,7,9,22,20,23,21,24,25/E:(6,7)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;s8d9;s4s9s12;s14s15;s13s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s20;s22;/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;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-.8612,-2.507,0;-1.7307,-1.0058,0;7.7871,.3782,0;4.7911,-3.1075,0;2.6938,-1.3184,0;1.736,0,0;-2.6048,-2.5146,0;-.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;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;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;-2.7742,-2.985,0;2.8483,-1.7939,0;-3.0972,-2.4275,0;

Duplicates CHEMBL5193165_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p7.sdf

Formula	C₁₉H₂₄N₄O₂
MW	340.42
InChIKey	CWMNJPJXUGZCBE-KIJVSFAJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.2503
PSA	58.51
MR	106.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	353.62668
PM7_Total_Energy_ev	-3976.35931
PM7_Electronic_Energy_ev	-31254.21223
PM7_Dipole_Debye	29.63536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.362
PM7_LUMO_Energy_ev	-6.567
PM7_COSMO_Area_square_ang	368.15
PM7_COSMO_Volue_cubic_ang	411.13
PM7_Electron_Affinity_ev	6.567
PM7_Ionization_Energy_ev	13.362
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-9.9645
PM7_Electronigativity_ev	9.9645
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	14.612400331125828
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-7-piperazin-4-ium-1-yl-imidazo[1,2-a]pyridin-1-ium
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH2+]CC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)N1CC[NH2+]CC1
InChI	1/C19H22N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20H,6-7,9-10H2,1-2H3/p+2/fC19H24N4O2/h20-21H/q+2
InChI_3D	1S/C19H23N4O2/c1-24-15-3-4-16(18(12-15)25-2)17-13-23-8-5-14(11-19(23)21-17)22-9-6-20-7-10-22/h3-5,8,11-13,20-21H,6-7,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,2,1,11,14,15,12,16,17,10,3,4,13,6,5,8,7,9,22,20,23,21,24,25/E:(6,7)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;s8d9;s4s9s12;s14s15;s13s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s22;s20;s22;/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;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-.8612,-2.507,0;-1.7307,-1.0058,0;7.7871,.3782,0;4.7911,-3.1075,0;2.6938,-1.3184,0;1.736,0,0;-2.6048,-2.5146,0;-.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;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;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;-2.7742,-2.985,0;2.8483,-1.7939,0;-3.0972,-2.4275,0;
Duplicates	CHEMBL5193165_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193165_p7.sdf