CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189906 (2532048)

Formula C₁₉H₂₆N₄O

MW 326.44

InChIKey IPUIXILHVOPDDR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.912

PSA 80.04

MR 100.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.34387

PM7_Total_Energy_ev -3725.30444

PM7_Electronic_Energy_ev -27530.7119

PM7_Dipole_Debye 3.94165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.727

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 396.15

PM7_COSMO_Volue_cubic_ang 422.49

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 7.727

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 2.429487237026648

OPENEYE_Name ~{N}-[2-amino-4-(4-pyridylmethylamino)phenyl]heptanamide

SMILES c1cc(c(cc1NCc2ccncc2)N)NC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)Nc1ccc(cc1N)NCc1ccncc1

InChI 1/C19H26N4O/c1-2-3-4-5-6-19(24)23-18-8-7-16(13-17(18)20)22-14-15-9-11-21-12-10-15/h7-13,22H,2-6,14,20H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H26N4O/c1-2-3-4-5-6-19(24)23-18-8-7-16(13-17(18)20)22-14-15-9-11-21-12-10-15/h7-13,22H,2-6,14,20H2,1H3,(H,23,24)

AuxInfo 1/1/N:13,16,18,19,17,15,1,2,3,4,6,7,5,14,8,9,11,10,12,21,20,23,22,24/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d4;s1d5;s2;s5d10;;;s8;s12;s13;s15;s16;s17s18;s6d7;s11;s10s12;s9s14;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;/rC:.8675,-3.5,0;1.7313,-4.0038,0;-.8675,.4975,0;.8675,.4975,0;1.7373,-1.9987,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;2.6026,-3.5025,0;2.61,-2.4974,0;3.462,-5.0063,0;8.6449,-8.0291,0;0,-1,0;4.3258,-5.5101,0;7.7811,-7.5253,0;5.1896,-6.0139,0;6.9173,-7.0215,0;6.0535,-6.5177,0;0,2.0104,0;3.4767,-1.9986,0;3.4664,-4.0063,0;0,-2,0;2.5938,-5.5025,0;.4341,-3.7494,0;1.7299,-4.5038,0;-1.3001,.2469,0;1.3001,.2469,0;1.7365,-1.4987,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.393,-8.461,0;8.8968,-7.5972,0;9.0768,-8.281,0;-.5,-1,0;.5,-1,0;4.0739,-5.942,0;4.5777,-5.0782,0;8.033,-7.0934,0;7.5292,-7.9572,0;4.9377,-6.4458,0;5.4416,-5.582,0;7.1692,-6.5896,0;6.6654,-7.4534,0;5.8016,-6.9496,0;6.3054,-6.0858,0;3.4775,-1.4986,0;3.9094,-2.2492,0;3.9005,-3.7582,0;-.433,-2.25,0;

Duplicates CHEMBL5189906

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189906.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189906.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189906.sdf

Formula	C₁₉H₂₆N₄O
MW	326.44
InChIKey	IPUIXILHVOPDDR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.912
PSA	80.04
MR	100.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.34387
PM7_Total_Energy_ev	-3725.30444
PM7_Electronic_Energy_ev	-27530.7119
PM7_Dipole_Debye	3.94165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.727
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	396.15
PM7_COSMO_Volue_cubic_ang	422.49
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	7.727
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	2.429487237026648
OPENEYE_Name	~{N}-[2-amino-4-(4-pyridylmethylamino)phenyl]heptanamide
SMILES	c1cc(c(cc1NCc2ccncc2)N)NC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)Nc1ccc(cc1N)NCc1ccncc1
InChI	1/C19H26N4O/c1-2-3-4-5-6-19(24)23-18-8-7-16(13-17(18)20)22-14-15-9-11-21-12-10-15/h7-13,22H,2-6,14,20H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H26N4O/c1-2-3-4-5-6-19(24)23-18-8-7-16(13-17(18)20)22-14-15-9-11-21-12-10-15/h7-13,22H,2-6,14,20H2,1H3,(H,23,24)
AuxInfo	1/1/N:13,16,18,19,17,15,1,2,3,4,6,7,5,14,8,9,11,10,12,21,20,23,22,24/E:(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d4;s1d5;s2;s5d10;;;s8;s12;s13;s15;s16;s17s18;s6d7;s11;s10s12;s9s14;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;/rC:.8675,-3.5,0;1.7313,-4.0038,0;-.8675,.4975,0;.8675,.4975,0;1.7373,-1.9987,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;2.6026,-3.5025,0;2.61,-2.4974,0;3.462,-5.0063,0;8.6449,-8.0291,0;0,-1,0;4.3258,-5.5101,0;7.7811,-7.5253,0;5.1896,-6.0139,0;6.9173,-7.0215,0;6.0535,-6.5177,0;0,2.0104,0;3.4767,-1.9986,0;3.4664,-4.0063,0;0,-2,0;2.5938,-5.5025,0;.4341,-3.7494,0;1.7299,-4.5038,0;-1.3001,.2469,0;1.3001,.2469,0;1.7365,-1.4987,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.393,-8.461,0;8.8968,-7.5972,0;9.0768,-8.281,0;-.5,-1,0;.5,-1,0;4.0739,-5.942,0;4.5777,-5.0782,0;8.033,-7.0934,0;7.5292,-7.9572,0;4.9377,-6.4458,0;5.4416,-5.582,0;7.1692,-6.5896,0;6.6654,-7.4534,0;5.8016,-6.9496,0;6.3054,-6.0858,0;3.4775,-1.4986,0;3.9094,-2.2492,0;3.9005,-3.7582,0;-.433,-2.25,0;
Duplicates	CHEMBL5189906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189906.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189906.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189906.sdf