CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102648 (2786)

Formula C₂₃H₂₈N₆O₂

MW 420.51

InChIKey DKKXSGWJGWVPLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.8518

PSA 97.35

MR 124.125

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.04678

PM7_Total_Energy_ev -4910.69498

PM7_Electronic_Energy_ev -46400.77149

PM7_Dipole_Debye 4.87661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 396.34

PM7_COSMO_Volue_cubic_ang 522.67

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.7127362463485882

OPENEYE_Name 4-amino-~{N}-methyl-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]benzamide

SMILES c1cc(ccc1C(=O)N(C)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N

Canonical_SMILES Nc1ccc(cc1)C(=O)N(CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2)C

InChI 1/C23H28N6O2/c1-16-26-20-13-25-10-7-21(20)29(16)14-17-8-11-28(12-9-17)22(30)15-27(2)23(31)18-3-5-19(24)6-4-18/h3-7,10,13,17H,8-9,11-12,14-15,24H2,1-2H3

InChI_3D 1S/C23H28N6O2/c1-16-26-20-13-25-10-7-21(20)29(16)14-17-8-11-28(12-9-17)22(30)15-27(2)23(31)18-3-5-19(24)6-4-18/h3-7,10,13,17H,8-9,11-12,14-15,24H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,15,16,6,17,18,7,23,22,12,19,8,11,9,10,14,13,28,24,25,29,27,26,31,30/E:(3,4)(5,6)(8,9)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;s8;;;;s15;s16;s15s16;s12;;s14;s19;s6d7;s9d12;s10s12s23;s14s17s18;s11;s13s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s28;/rC:3.9804,10.5255,0;5.3465,9.4559,0;4.6001,11.317,0;5.9662,10.2474,0;.868,.5079,0;;.868,-1.5037,0;4.3568,9.599,0;1.736,-1.0071,0;1.736,0,0;5.5961,11.182,0;3.2858,-.5036,0;3.278,8.221,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;4.2858,-.5035,0;4.6418,7.1533,0;3.0352,6.5061,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;2.7924,4.7911,0;6.2126,11.9694,0;3.6517,7.2935,0;2.2879,8.3612,0;1.4286,5.8589,0;3.4852,10.5948,0;5.5327,8.9919,0;4.4119,11.7802,0;6.461,10.1759,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.7119,7.6484,0;4.5717,6.6583,0;5.1369,7.0832,0;2.6415,6.8143,0;3.4289,6.1979,0;2.5273,1.4166,0;3.4784,1.1075,0;6.0257,12.4331,0;6.7076,11.8993,0;

Duplicates CHEMBL102648

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102648.sdf

Formula	C₂₃H₂₈N₆O₂
MW	420.51
InChIKey	DKKXSGWJGWVPLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.8518
PSA	97.35
MR	124.125
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.04678
PM7_Total_Energy_ev	-4910.69498
PM7_Electronic_Energy_ev	-46400.77149
PM7_Dipole_Debye	4.87661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	396.34
PM7_COSMO_Volue_cubic_ang	522.67
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.7127362463485882
OPENEYE_Name	4-amino-~{N}-methyl-~{N}-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1-piperidyl]-2-oxo-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)N(C)CC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)N(CC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2)C
InChI	1/C23H28N6O2/c1-16-26-20-13-25-10-7-21(20)29(16)14-17-8-11-28(12-9-17)22(30)15-27(2)23(31)18-3-5-19(24)6-4-18/h3-7,10,13,17H,8-9,11-12,14-15,24H2,1-2H3
InChI_3D	1S/C23H28N6O2/c1-16-26-20-13-25-10-7-21(20)29(16)14-17-8-11-28(12-9-17)22(30)15-27(2)23(31)18-3-5-19(24)6-4-18/h3-7,10,13,17H,8-9,11-12,14-15,24H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,15,16,6,17,18,7,23,22,12,19,8,11,9,10,14,13,28,24,25,29,27,26,31,30/E:(3,4)(5,6)(8,9)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;s8;;;;s15;s16;s15s16;s12;;s14;s19;s6d7;s9d12;s10s12s23;s14s17s18;s11;s13s21s22;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s28;/rC:3.9804,10.5255,0;5.3465,9.4559,0;4.6001,11.317,0;5.9662,10.2474,0;.868,.5079,0;;.868,-1.5037,0;4.3568,9.599,0;1.736,-1.0071,0;1.736,0,0;5.5961,11.182,0;3.2858,-.5036,0;3.278,8.221,0;2.4188,5.7187,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;3.5437,2.9264,0;4.2858,-.5035,0;4.6418,7.1533,0;3.0352,6.5061,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;2.7924,4.7911,0;6.2126,11.9694,0;3.6517,7.2935,0;2.2879,8.3612,0;1.4286,5.8589,0;3.4852,10.5948,0;5.5327,8.9919,0;4.4119,11.7802,0;6.461,10.1759,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;3.9847,2.6908,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.7119,7.6484,0;4.5717,6.6583,0;5.1369,7.0832,0;2.6415,6.8143,0;3.4289,6.1979,0;2.5273,1.4166,0;3.4784,1.1075,0;6.0257,12.4331,0;6.7076,11.8993,0;
Duplicates	CHEMBL102648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102648.sdf