CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199487_p0_t0 (2542458)

Formula C₂₀H₂₄N₆O

MW 364.45

InChIKey KDMZZYWXGOGWFK-PDJAEHLQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.0531

PSA 77.15

MR 113.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.22973

PM7_Total_Energy_ev -4190.88418

PM7_Electronic_Energy_ev -32760.4536

PM7_Dipole_Debye 5.36297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 401.45

PM7_COSMO_Volue_cubic_ang 445.05

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.022663482290212

OPENEYE_Name 3-(4-benzylpiperazin-1-yl)-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3c4cccnc4[nH]n3

Canonical_SMILES O=C(Nc1n[nH]c2c1cccn2)CCN1CCN(CC1)Cc1ccccc1

InChI 1/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)/f/h22-23H

InChI_3D 1S/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)

AuxInfo 1/1/N:1,2,3,4,6,7,5,19,8,20,16,17,14,15,18,10,9,13,11,12,21,26,23,22,25,24,27/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;;;;s14;s15;s10;s13;s19;d8s11;d12;s11s22;s14s15s18;s16s17s20;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s26;/rC:6.7688,10.0489,0;5.79,9.8439,0;7.4401,9.3077,0;;.868,.5079,0;5.4794,8.8879,0;7.1294,8.3517,0;0,-1.0058,0;1.736,0,0;6.1475,8.1369,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;4.5507,6.0297,0;6.2006,5.4935,0;4.2401,5.0738,0;5.8899,4.5376,0;5.8385,7.1859,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.5294,6.2349,0;4.9082,4.3231,0;3.0029,1.262,0;4.6501,.7268,0;6.9234,10.5244,0;5.456,10.2159,0;7.929,9.4123,0;-.4337,.2487,0;.868,1.0079,0;4.99,8.7854,0;7.4651,7.9811,0;-.4327,-1.2564,0;4.5342,6.5294,0;4.0556,6.0997,0;6.6422,5.2592,0;6.5077,5.8881,0;3.7991,5.3094,0;3.9307,4.681,0;5.9093,4.038,0;6.3852,4.469,0;5.3629,7.3404,0;6.314,7.0314,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;2.8483,-1.7939,0;2.6683,1.6336,0;

Duplicates CHEMBL5199487_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t0.sdf

Formula	C₂₀H₂₄N₆O
MW	364.45
InChIKey	KDMZZYWXGOGWFK-PDJAEHLQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.0531
PSA	77.15
MR	113.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.22973
PM7_Total_Energy_ev	-4190.88418
PM7_Electronic_Energy_ev	-32760.4536
PM7_Dipole_Debye	5.36297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	401.45
PM7_COSMO_Volue_cubic_ang	445.05
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.022663482290212
OPENEYE_Name	3-(4-benzylpiperazin-1-yl)-~{N}-(1~{H}-pyrazolo[5,4-b]pyridin-3-yl)propanamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3c4cccnc4[nH]n3
Canonical_SMILES	O=C(Nc1n[nH]c2c1cccn2)CCN1CCN(CC1)Cc1ccccc1
InChI	1/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)/f/h22-23H
InChI_3D	1S/C20H24N6O/c27-18(22-20-17-7-4-9-21-19(17)23-24-20)8-10-25-11-13-26(14-12-25)15-16-5-2-1-3-6-16/h1-7,9H,8,10-15H2,(H2,21,22,23,24,27)
AuxInfo	1/1/N:1,2,3,4,6,7,5,19,8,20,16,17,14,15,18,10,9,13,11,12,21,26,23,22,25,24,27/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d9;s9;;;;s14;s15;s10;s13;s19;d8s11;d12;s11s22;s14s15s18;s16s17s20;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s26;/rC:6.7688,10.0489,0;5.79,9.8439,0;7.4401,9.3077,0;;.868,.5079,0;5.4794,8.8879,0;7.1294,8.3517,0;0,-1.0058,0;1.736,0,0;6.1475,8.1369,0;1.736,-1.0071,0;2.6938,.311,0;3.981,1.4699,0;4.5507,6.0297,0;6.2006,5.4935,0;4.2401,5.0738,0;5.8899,4.5376,0;5.8385,7.1859,0;4.2901,2.421,0;4.5991,3.372,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.5294,6.2349,0;4.9082,4.3231,0;3.0029,1.262,0;4.6501,.7268,0;6.9234,10.5244,0;5.456,10.2159,0;7.929,9.4123,0;-.4337,.2487,0;.868,1.0079,0;4.99,8.7854,0;7.4651,7.9811,0;-.4327,-1.2564,0;4.5342,6.5294,0;4.0556,6.0997,0;6.6422,5.2592,0;6.5077,5.8881,0;3.7991,5.3094,0;3.9307,4.681,0;5.9093,4.038,0;6.3852,4.469,0;5.3629,7.3404,0;6.314,7.0314,0;4.7656,2.2664,0;3.8145,2.5755,0;5.0746,3.2175,0;4.1236,3.5265,0;2.8483,-1.7939,0;2.6683,1.6336,0;
Duplicates	CHEMBL5199487_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199487_p0_t0.sdf