CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104484_p7 (4664)

Formula C₂₁H₂₂N₅O

MW 360.44

InChIKey CDOSRLXPFHPFFJ-PYZWSMJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.72118

PSA 86.01

MR 109.684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.27811

PM7_Total_Energy_ev -4095.38481

PM7_Electronic_Energy_ev -33210.44531

PM7_Dipole_Debye 22.28529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.283

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 389.49

PM7_COSMO_Volue_cubic_ang 439.28

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 11.283

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -7.4655

PM7_Electronigativity_ev 7.4655

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 7.299762966601179

OPENEYE_Name 4-cyano-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide

SMILES C(#N)c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C

Canonical_SMILES N#Cc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C

InChI 1/C21H21N5O/c1-26-10-8-15(9-11-26)17-13-23-18-6-7-19(24-20(17)18)25-21(27)16-4-2-14(12-22)3-5-16/h2-7,13,15,23H,8-11H2,1H3,(H,24,25,27)/p+1/fC21H22N5O/h25-26H/q+1

InChI_3D 1S/C21H21N5O/c1-26-10-8-15(9-11-26)17-13-23-18-6-7-19(24-20(17)18)25-21(27)16-4-2-14(12-22)3-5-16/h2-7,13,15,23H,8-11H2,1H3,(H,24,25,27)/p+1

AuxInfo 1/1/N:21,2,3,4,5,6,7,16,17,18,19,1,8,9,20,10,11,13,14,12,15,22,24,23,26,25,27/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;d8;s11;s6d12;s7;s10;;;s16;s17;s11s16s17;;t1;s12d14;s8s13;s18s19s21;s14s15;d15;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;s26;s25;/rC:-4.3342,-4.5171,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;.868,.5079,0;;3.2858,-.5036,0;-3.4689,-4.0159,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-5.1995,-5.0183,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-2.6055,-2.012,0;-1.3011,-4.264,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL104484_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p7.sdf

Formula	C₂₁H₂₂N₅O
MW	360.44
InChIKey	CDOSRLXPFHPFFJ-PYZWSMJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.72118
PSA	86.01
MR	109.684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.27811
PM7_Total_Energy_ev	-4095.38481
PM7_Electronic_Energy_ev	-33210.44531
PM7_Dipole_Debye	22.28529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.283
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	389.49
PM7_COSMO_Volue_cubic_ang	439.28
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	11.283
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-7.4655
PM7_Electronigativity_ev	7.4655
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	7.299762966601179
OPENEYE_Name	4-cyano-~{N}-[3-(1-methylpiperidin-1-ium-4-yl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CC[NH+](CC4)C
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)C
InChI	1/C21H21N5O/c1-26-10-8-15(9-11-26)17-13-23-18-6-7-19(24-20(17)18)25-21(27)16-4-2-14(12-22)3-5-16/h2-7,13,15,23H,8-11H2,1H3,(H,24,25,27)/p+1/fC21H22N5O/h25-26H/q+1
InChI_3D	1S/C21H21N5O/c1-26-10-8-15(9-11-26)17-13-23-18-6-7-19(24-20(17)18)25-21(27)16-4-2-14(12-22)3-5-16/h2-7,13,15,23H,8-11H2,1H3,(H,24,25,27)/p+1
AuxInfo	1/1/N:21,2,3,4,5,6,7,16,17,18,19,1,8,9,20,10,11,13,14,12,15,22,24,23,26,25,27/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;d8;s11;s6d12;s7;s10;;;s16;s17;s11s16s17;;t1;s12d14;s8s13;s18s19s21;s14s15;d15;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;s26;s25;/rC:-4.3342,-4.5171,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;.868,.5079,0;;3.2858,-.5036,0;-3.4689,-4.0159,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.0287,-6.5103,0;-5.1995,-5.0183,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-2.6055,-2.012,0;-1.3011,-4.264,0;.868,1.0079,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;3.5038,-6.3544,0;2.5536,-6.6661,0;3.1846,-6.9853,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL104484_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p7.sdf