CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185556_p7 (2527356)

Formula C₂₂H₃₀N₄O₃

MW 398.5

InChIKey FADLEZWSDYWOHB-KLYVGUPRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.592

PSA 64.36

MR 119.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.46604

PM7_Total_Energy_ev -4721.77382

PM7_Electronic_Energy_ev -39122.11389

PM7_Dipole_Debye 19.74975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.147

PM7_LUMO_Energy_ev -6.141

PM7_COSMO_Area_square_ang 440.7

PM7_COSMO_Volue_cubic_ang 489.94

PM7_Electron_Affinity_ev 6.141

PM7_Ionization_Energy_ev 13.147

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -9.644

PM7_Electronigativity_ev 9.644

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 13.27529774479018

OPENEYE_Name 2-(2,4-dimethoxyphenyl)-~{N}-(3-morpholin-4-ium-4-ylpropyl)imidazo[1,2-a]pyridin-1-ium-7-amine

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)NCCC[NH+]4CCOCC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)NCCC[NH+]1CCOCC1

InChI 1/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3/p+2/fC22H30N4O3/h24-25H/q+2

InChI_3D 1S/C22H29N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23-24H,3,7-8,10-13H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,20,2,1,11,22,21,12,14,15,16,17,10,3,4,13,6,5,8,7,9,26,23,25,24,28,29,27/E:(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s20;s8d9;s4s9s12;s14s15s21;s13s22;s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s23;s25;/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;-.5117,-7.1949,0;-1.8434,-6.0828,0;-1.156,-7.9665,0;-2.4877,-6.8544,0;7.7871,.3782,0;4.7911,-3.1075,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8587,-6.257,0;-.8653,-1.507,0;-2.1473,-7.8001,0;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;-.0797,-6.9431,0;-.189,-7.5769,0;-2.2768,-5.8334,0;-1.6726,-5.6129,0;-.7219,-8.2146,0;-1.324,-8.4374,0;-2.9211,-7.1037,0;-2.8093,-6.4715,0;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;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;-.3665,-6.1685,0;

Duplicates CHEMBL5185556_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p7.sdf

Formula	C₂₂H₃₀N₄O₃
MW	398.5
InChIKey	FADLEZWSDYWOHB-KLYVGUPRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.592
PSA	64.36
MR	119.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.46604
PM7_Total_Energy_ev	-4721.77382
PM7_Electronic_Energy_ev	-39122.11389
PM7_Dipole_Debye	19.74975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.147
PM7_LUMO_Energy_ev	-6.141
PM7_COSMO_Area_square_ang	440.7
PM7_COSMO_Volue_cubic_ang	489.94
PM7_Electron_Affinity_ev	6.141
PM7_Ionization_Energy_ev	13.147
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-9.644
PM7_Electronigativity_ev	9.644
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	13.27529774479018
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(3-morpholin-4-ium-4-ylpropyl)imidazo[1,2-a]pyridin-1-ium-7-amine
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)NCCC[NH+]4CCOCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)NCCC[NH+]1CCOCC1
InChI	1/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3/p+2/fC22H30N4O3/h24-25H/q+2
InChI_3D	1S/C22H29N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23-24H,3,7-8,10-13H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,20,2,1,11,22,21,12,14,15,16,17,10,3,4,13,6,5,8,7,9,26,23,25,24,28,29,27/E:(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s20;s8d9;s4s9s12;s14s15s21;s13s22;s16s17;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s23;s25;/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;-.5117,-7.1949,0;-1.8434,-6.0828,0;-1.156,-7.9665,0;-2.4877,-6.8544,0;7.7871,.3782,0;4.7911,-3.1075,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8587,-6.257,0;-.8653,-1.507,0;-2.1473,-7.8001,0;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;-.0797,-6.9431,0;-.189,-7.5769,0;-2.2768,-5.8334,0;-1.6726,-5.6129,0;-.7219,-8.2146,0;-1.324,-8.4374,0;-2.9211,-7.1037,0;-2.8093,-6.4715,0;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;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;-.3665,-6.1685,0;
Duplicates	CHEMBL5185556_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185556_p7.sdf