CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100450 (467)

Formula C₂₁H₂₆N₆O

MW 378.48

InChIKey PTFXVFQPAWYGMB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.8537

PSA 89.07

MR 114.384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.19487

PM7_Total_Energy_ev -4342.80141

PM7_Electronic_Energy_ev -36876.48243

PM7_Dipole_Debye 9.40522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 402.03

PM7_COSMO_Volue_cubic_ang 467.13

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.5127055360721444

OPENEYE_Name ~{N}-[(4-aminophenyl)methyl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carboxamide

SMILES c1cc(ccc1CNC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N

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

InChI 1/C21H26N6O/c1-15-25-19-13-23-9-6-20(19)27(15)14-17-7-10-26(11-8-17)21(28)24-12-16-2-4-18(22)5-3-16/h2-6,9,13,17H,7-8,10-12,14,22H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C21H26N6O/c1-15-25-19-13-23-9-6-20(19)27(15)14-17-7-10-26(11-8-17)21(28)24-12-16-2-4-18(22)5-3-16/h2-6,9,13,17H,7-8,10-12,14,22H2,1H3,(H,24,28)

AuxInfo 1/1/N:19,1,2,3,4,5,14,15,6,16,17,20,7,21,12,8,18,11,9,10,13,26,22,27,23,25,24,28/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;;;;s14;s15;s14s15;s12;s8;s18;s6d7;s9d12;s10s12s21;s13s16s17;s11;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;/rC:7.7157,7.5841,0;8.6365,6.1136,0;8.5677,8.1176,0;9.4884,6.647,0;.868,.5079,0;;.868,-1.5037,0;7.7544,6.5848,0;1.736,-1.0071,0;1.736,0,0;9.4584,7.6517,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;6.9069,6.0541,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;10.3059,8.1825,0;6.0593,5.5234,0;6.9785,4.0554,0;7.2737,7.8178,0;8.6537,5.6139,0;8.5483,8.6172,0;9.9294,6.4114,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.1722,5.6303,0;6.6415,6.4779,0;3.4784,1.1075,0;2.5273,1.4166,0;10.288,8.6821,0;10.7476,7.9481,0;5.6176,5.7577,0;

Duplicates CHEMBL100450

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.sdf

Formula	C₂₁H₂₆N₆O
MW	378.48
InChIKey	PTFXVFQPAWYGMB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.8537
PSA	89.07
MR	114.384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.19487
PM7_Total_Energy_ev	-4342.80141
PM7_Electronic_Energy_ev	-36876.48243
PM7_Dipole_Debye	9.40522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	402.03
PM7_COSMO_Volue_cubic_ang	467.13
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.5127055360721444
OPENEYE_Name	~{N}-[(4-aminophenyl)methyl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carboxamide
SMILES	c1cc(ccc1CNC(=O)N2CCC(CC2)Cn3c4ccncc4nc3C)N
Canonical_SMILES	Nc1ccc(cc1)CNC(=O)N1CCC(CC1)Cn1c(C)nc2c1ccnc2
InChI	1/C21H26N6O/c1-15-25-19-13-23-9-6-20(19)27(15)14-17-7-10-26(11-8-17)21(28)24-12-16-2-4-18(22)5-3-16/h2-6,9,13,17H,7-8,10-12,14,22H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C21H26N6O/c1-15-25-19-13-23-9-6-20(19)27(15)14-17-7-10-26(11-8-17)21(28)24-12-16-2-4-18(22)5-3-16/h2-6,9,13,17H,7-8,10-12,14,22H2,1H3,(H,24,28)
AuxInfo	1/1/N:19,1,2,3,4,5,14,15,6,16,17,20,7,21,12,8,18,11,9,10,13,26,22,27,23,25,24,28/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s5d9;s3d4;;;;;s14;s15;s14s15;s12;s8;s18;s6d7;s9d12;s10s12s21;s13s16s17;s11;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s26;s26;s27;/rC:7.7157,7.5841,0;8.6365,6.1136,0;8.5677,8.1176,0;9.4884,6.647,0;.868,.5079,0;;.868,-1.5037,0;7.7544,6.5848,0;1.736,-1.0071,0;1.736,0,0;9.4584,7.6517,0;3.2858,-.5036,0;6.0952,4.524,0;3.505,3.9257,0;4.4257,2.4552,0;4.3569,4.4591,0;5.2777,2.9886,0;3.5437,2.9264,0;4.2858,-.5035,0;6.9069,6.0541,0;3.0029,1.262,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;5.2476,3.9933,0;10.3059,8.1825,0;6.0593,5.5234,0;6.9785,4.0554,0;7.2737,7.8178,0;8.6537,5.6139,0;8.5483,8.6172,0;9.9294,6.4114,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;3.0162,3.8203,0;3.3168,4.3889,0;4.7603,2.0836,0;4.1175,2.0615,0;4.0213,4.8297,0;4.6628,4.8546,0;5.7671,3.0911,0;5.4645,2.5248,0;3.0484,2.995,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;7.1722,5.6303,0;6.6415,6.4779,0;3.4784,1.1075,0;2.5273,1.4166,0;10.288,8.6821,0;10.7476,7.9481,0;5.6176,5.7577,0;
Duplicates	CHEMBL100450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100450.sdf