CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194647_p7 (2537277)

Formula C₂₁H₂₈N₄O₃

MW 384.48

InChIKey FTSWOFWRWXVGBP-GMVJYXAFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

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 1.7

logP 3.2019

PSA 64.36

MR 114.66

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.66594

PM7_Total_Energy_ev -4571.48798

PM7_Electronic_Energy_ev -36675.43176

PM7_Dipole_Debye 21.14178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.179

PM7_LUMO_Energy_ev -6.387

PM7_COSMO_Area_square_ang 424.29

PM7_COSMO_Volue_cubic_ang 470.44

PM7_Electron_Affinity_ev 6.387

PM7_Ionization_Energy_ev 13.179

PM7_Energy_Gap_ev 6.792

PM7_Global_Hardness_ev 3.396

PM7_Global_Softness_ev 0.2944640753828033

PM7_Chemical_Potential_ev -9.783

PM7_Electronigativity_ev 9.783

PM7_Back_Donation_Energy_ev -0.849

PM7_Electrophilicity_ev 14.091149734982332

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

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

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

InChI 1/C21H26N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22H,6,8-12H2,1-2H3/p+2/fC21H28N4O3/h23-24H/q+2

InChI_3D 1S/C21H27N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22-23H,6,8-12H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,2,1,11,21,12,20,14,15,16,17,10,3,4,13,6,5,8,7,9,25,22,24,23,27,28,26/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s8d9;s4s9s12;s14s15s20;s13s21;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;s25;s22;s24;/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;-.5131,-6.1949,0;-1.8448,-5.0828,0;-1.1574,-6.9665,0;-2.4891,-5.8544,0;7.7871,.3782,0;4.7911,-3.1075,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8601,-5.257,0;-.8653,-1.507,0;-2.1487,-6.8001,0;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;-.0812,-5.9431,0;-.1904,-6.5769,0;-2.2782,-4.8334,0;-1.674,-4.6129,0;-.7233,-7.2146,0;-1.3254,-7.4374,0;-2.9225,-6.1037,0;-2.8107,-5.4715,0;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;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;-.368,-5.1685,0;

Duplicates CHEMBL5194647_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p7.sdf

Formula	C₂₁H₂₈N₄O₃
MW	384.48
InChIKey	FTSWOFWRWXVGBP-GMVJYXAFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
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	1.7
logP	3.2019
PSA	64.36
MR	114.66
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.66594
PM7_Total_Energy_ev	-4571.48798
PM7_Electronic_Energy_ev	-36675.43176
PM7_Dipole_Debye	21.14178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.179
PM7_LUMO_Energy_ev	-6.387
PM7_COSMO_Area_square_ang	424.29
PM7_COSMO_Volue_cubic_ang	470.44
PM7_Electron_Affinity_ev	6.387
PM7_Ionization_Energy_ev	13.179
PM7_Energy_Gap_ev	6.792
PM7_Global_Hardness_ev	3.396
PM7_Global_Softness_ev	0.2944640753828033
PM7_Chemical_Potential_ev	-9.783
PM7_Electronigativity_ev	9.783
PM7_Back_Donation_Energy_ev	-0.849
PM7_Electrophilicity_ev	14.091149734982332
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(2-morpholin-4-ium-4-ylethyl)imidazo[1,2-a]pyridin-1-ium-7-amine
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)NCC[NH+]4CCOCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)NCC[NH+]1CCOCC1
InChI	1/C21H26N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22H,6,8-12H2,1-2H3/p+2/fC21H28N4O3/h23-24H/q+2
InChI_3D	1S/C21H27N4O3/c1-26-17-3-4-18(20(14-17)27-2)19-15-25-7-5-16(13-21(25)23-19)22-6-8-24-9-11-28-12-10-24/h3-5,7,13-15,22-23H,6,8-12H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,2,1,11,21,12,20,14,15,16,17,10,3,4,13,6,5,8,7,9,25,22,24,23,27,28,26/E:(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;;s20;s8d9;s4s9s12;s14s15s20;s13s21;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;s25;s22;s24;/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;-.5131,-6.1949,0;-1.8448,-5.0828,0;-1.1574,-6.9665,0;-2.4891,-5.8544,0;7.7871,.3782,0;4.7911,-3.1075,0;-.8625,-3.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8601,-5.257,0;-.8653,-1.507,0;-2.1487,-6.8001,0;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;-.0812,-5.9431,0;-.1904,-6.5769,0;-2.2782,-4.8334,0;-1.674,-4.6129,0;-.7233,-7.2146,0;-1.3254,-7.4374,0;-2.9225,-6.1037,0;-2.8107,-5.4715,0;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;-.3625,-3.5063,0;-1.3625,-3.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;-.368,-5.1685,0;
Duplicates	CHEMBL5194647_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194647_p7.sdf