CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186660_p7 (2528528)

Formula C₂₅H₃₁N₄O₃

MW 435.55

InChIKey LTSWTAJLBRTEOO-JLJHGKSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.0744

PSA 62.21

MR 132.956

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.19241

PM7_Total_Energy_ev -5112.63396

PM7_Electronic_Energy_ev -44363.43252

PM7_Dipole_Debye 11.58766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 460.28

PM7_COSMO_Volue_cubic_ang 529.38

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -7.701

PM7_Electronigativity_ev 7.701

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 8.144108898654215

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

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CCN(CC4)C(=O)C5CCCC5)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)N1CCN(CC1)C(=O)C1CCCC1

InChI 1/C25H30N4O3/c1-31-20-7-8-21(23(16-20)32-2)22-17-29-10-9-19(15-24(29)26-22)27-11-13-28(14-12-27)25(30)18-5-3-4-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3/p+1/fC25H31N4O3/h26H/q+1

InChI_3D 1S/C25H31N4O3/c1-31-20-7-8-21(23(16-20)32-2)22-17-29-10-9-19(15-24(29)26-22)27-11-13-28(14-12-27)25(30)18-5-3-4-6-18/h7-10,15-18,26H,3-6,11-14H2,1-2H3

AuxInfo 1/1/N:24,25,15,16,17,18,2,1,11,12,19,20,21,22,10,3,4,23,13,6,5,8,7,9,14,26,28,29,27,30,31,32/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s15;s15;s16;;;s19;s20;s14s17s18;;;s8d9;s4s9s12;s13s19s20;s14s21s22;d14;s6s24;s7s25;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;/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;-3.4701,-3.0158,0;-6.3865,-2.954,0;-6.5977,-1.9748,0;-5.3905,-3.0579,0;-5.7284,-1.4716,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-4.9869,-2.1429,0;7.7871,.3782,0;4.7911,-3.1075,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;-3.4687,-4.0158,0;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;-6.8836,-3.0074,0;-6.3857,-3.454,0;-6.8019,-1.5184,0;-7.0729,-2.1305,0;-5.4936,-3.5471,0;-4.9146,-3.2112,0;-5.3564,-1.1376,0;-6.0223,-1.0671,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-4.6927,-1.7386,0;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;2.8483,-1.7939,0;

Duplicates CHEMBL5186660_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186660_p7.sdf

Formula	C₂₅H₃₁N₄O₃
MW	435.55
InChIKey	LTSWTAJLBRTEOO-JLJHGKSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.0744
PSA	62.21
MR	132.956
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.19241
PM7_Total_Energy_ev	-5112.63396
PM7_Electronic_Energy_ev	-44363.43252
PM7_Dipole_Debye	11.58766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	460.28
PM7_COSMO_Volue_cubic_ang	529.38
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-7.701
PM7_Electronigativity_ev	7.701
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	8.144108898654215
OPENEYE_Name	cyclopentyl-[4-[2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-1-ium-7-yl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CCN(CC4)C(=O)C5CCCC5)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)N1CCN(CC1)C(=O)C1CCCC1
InChI	1/C25H30N4O3/c1-31-20-7-8-21(23(16-20)32-2)22-17-29-10-9-19(15-24(29)26-22)27-11-13-28(14-12-27)25(30)18-5-3-4-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3/p+1/fC25H31N4O3/h26H/q+1
InChI_3D	1S/C25H31N4O3/c1-31-20-7-8-21(23(16-20)32-2)22-17-29-10-9-19(15-24(29)26-22)27-11-13-28(14-12-27)25(30)18-5-3-4-6-18/h7-10,15-18,26H,3-6,11-14H2,1-2H3
AuxInfo	1/1/N:24,25,15,16,17,18,2,1,11,12,19,20,21,22,10,3,4,23,13,6,5,8,7,9,14,26,28,29,27,30,31,32/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s15;s15;s16;;;s19;s20;s14s17s18;;;s8d9;s4s9s12;s13s19s20;s14s21s22;d14;s6s24;s7s25;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;/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;-3.4701,-3.0158,0;-6.3865,-2.954,0;-6.5977,-1.9748,0;-5.3905,-3.0579,0;-5.7284,-1.4716,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-4.9869,-2.1429,0;7.7871,.3782,0;4.7911,-3.1075,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;-3.4687,-4.0158,0;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;-6.8836,-3.0074,0;-6.3857,-3.454,0;-6.8019,-1.5184,0;-7.0729,-2.1305,0;-5.4936,-3.5471,0;-4.9146,-3.2112,0;-5.3564,-1.1376,0;-6.0223,-1.0671,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-4.6927,-1.7386,0;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;2.8483,-1.7939,0;
Duplicates	CHEMBL5186660_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186660_p7.sdf