CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104484_p0 (4663)

Formula C₂₁H₂₁N₅O

MW 359.43

InChIKey CDOSRLXPFHPFFJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.50698

PSA 84.81

MR 108.721

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.65878

PM7_Total_Energy_ev -4087.86911

PM7_Electronic_Energy_ev -32777.07895

PM7_Dipole_Debye 7.68787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 388

PM7_COSMO_Volue_cubic_ang 435.34

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 3.3652468814968817

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

SMILES C(#N)c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C

Canonical_SMILES N#Cc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(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)/f/h25H

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)

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:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;-5.1995,-5.0183,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.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;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL104484_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p0.sdf

Formula	C₂₁H₂₁N₅O
MW	359.43
InChIKey	CDOSRLXPFHPFFJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.50698
PSA	84.81
MR	108.721
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.65878
PM7_Total_Energy_ev	-4087.86911
PM7_Electronic_Energy_ev	-32777.07895
PM7_Dipole_Debye	7.68787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	388
PM7_COSMO_Volue_cubic_ang	435.34
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	3.3652468814968817
OPENEYE_Name	4-cyano-~{N}-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(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)/f/h25H
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)
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:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;-5.1995,-5.0183,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-.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;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL104484_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104484_p0.sdf