CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186290 (2528129)

Formula C₂₁H₃₀N₆O₂

MW 398.51

InChIKey GUWUSYPBTCEGGZ-MHYSBGCENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.7852

PSA 108.04

MR 113.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.11063

PM7_Total_Energy_ev -4692.24516

PM7_Electronic_Energy_ev -36037.75004

PM7_Dipole_Debye 2.33225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 475.05

PM7_COSMO_Volue_cubic_ang 504.86

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.472

PM7_Global_Hardness_ev 4.236

PM7_Global_Softness_ev 0.2360717658168083

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.059

PM7_Electrophilicity_ev 2.9015302171860244

OPENEYE_Name ~{N}-[[4-[[[5-[(hexylamino)carbamoyl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]acetamide

SMILES c1cc(ccc1CNc2ncc(cn2)C(=O)NNCCCCCC)CNC(=O)C

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)NCc1ccc(cc1)CNC(=O)C

InChI 1/C21H30N6O2/c1-3-4-5-6-11-26-27-20(29)19-14-24-21(25-15-19)23-13-18-9-7-17(8-10-18)12-22-16(2)28/h7-10,14-15,26H,3-6,11-13H2,1-2H3,(H,22,28)(H,27,29)(H,23,24,25)/f/h22-23,27H

InChI_3D 1S/C21H30N6O2/c1-3-4-5-6-11-26-27-20(29)19-14-24-21(25-15-19)23-13-18-9-7-17(8-10-18)12-22-16(2)28/h7-10,14-15,26H,3-6,11-13H2,1-2H3,(H,22,28)(H,27,29)(H,23,24,25)

AuxInfo 1/1/N:14,13,17,18,19,20,3,4,1,2,21,16,15,5,6,12,9,8,7,11,10,26,24,22,23,27,25,29,28/E:(7,8)(9,10)(14,15)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;s7;;s12;;s8;s9;s14;s17;s18;s19;s20;s5d10;d6s10;s10s15;s11;s12s16;s21s25;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;0,1.0051,0;.8674,-.4976,0;;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;-.8653,-.5012,0;1.7551,8.0155,0;1.7579,9.0155,0;-7.7977,2.4892,0;2.6052,2.5026,0;2.6167,6.513,0;-6.931,1.9904,0;-6.0642,1.4916,0;-5.1975,.9928,0;-4.3308,.494,0;-3.4641,-.0048,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;2.6196,7.513,0;-2.5974,-.5036,0;-.864,-1.5012,0;.8876,7.518,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9144,5.2502,0;-.4337,1.2538,0;.8674,-.9976,0;1.258,9.0169,0;2.2579,9.014,0;1.7594,9.5155,0;-8.0471,2.0559,0;-7.5483,2.9226,0;-8.231,2.7386,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.5144,0;3.1167,6.5115,0;-7.1804,1.5571,0;-6.6816,2.4238,0;-6.3136,1.0583,0;-5.8148,1.925,0;-5.4469,.5595,0;-4.9481,1.4262,0;-4.5802,.0607,0;-4.0814,.9274,0;-3.7135,-.4381,0;-3.2147,.4286,0;3.0346,1.2513,0;-1.7327,.4976,0;3.0534,7.7617,0;-2.5967,-1.0036,0;

Duplicates CHEMBL5186290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186290.sdf

Formula	C₂₁H₃₀N₆O₂
MW	398.51
InChIKey	GUWUSYPBTCEGGZ-MHYSBGCENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.7852
PSA	108.04
MR	113.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.11063
PM7_Total_Energy_ev	-4692.24516
PM7_Electronic_Energy_ev	-36037.75004
PM7_Dipole_Debye	2.33225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	475.05
PM7_COSMO_Volue_cubic_ang	504.86
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.472
PM7_Global_Hardness_ev	4.236
PM7_Global_Softness_ev	0.2360717658168083
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.059
PM7_Electrophilicity_ev	2.9015302171860244
OPENEYE_Name	~{N}-[[4-[[[5-[(hexylamino)carbamoyl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]acetamide
SMILES	c1cc(ccc1CNc2ncc(cn2)C(=O)NNCCCCCC)CNC(=O)C
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)NCc1ccc(cc1)CNC(=O)C
InChI	1/C21H30N6O2/c1-3-4-5-6-11-26-27-20(29)19-14-24-21(25-15-19)23-13-18-9-7-17(8-10-18)12-22-16(2)28/h7-10,14-15,26H,3-6,11-13H2,1-2H3,(H,22,28)(H,27,29)(H,23,24,25)/f/h22-23,27H
InChI_3D	1S/C21H30N6O2/c1-3-4-5-6-11-26-27-20(29)19-14-24-21(25-15-19)23-13-18-9-7-17(8-10-18)12-22-16(2)28/h7-10,14-15,26H,3-6,11-13H2,1-2H3,(H,22,28)(H,27,29)(H,23,24,25)
AuxInfo	1/1/N:14,13,17,18,19,20,3,4,1,2,21,16,15,5,6,12,9,8,7,11,10,26,24,22,23,27,25,29,28/E:(7,8)(9,10)(14,15)(24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;s7;;s12;;s8;s9;s14;s17;s18;s19;s20;s5d10;d6s10;s10s15;s11;s12s16;s21s25;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;0,1.0051,0;.8674,-.4976,0;;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;-.8653,-.5012,0;1.7551,8.0155,0;1.7579,9.0155,0;-7.7977,2.4892,0;2.6052,2.5026,0;2.6167,6.513,0;-6.931,1.9904,0;-6.0642,1.4916,0;-5.1975,.9928,0;-4.3308,.494,0;-3.4641,-.0048,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;2.6196,7.513,0;-2.5974,-.5036,0;-.864,-1.5012,0;.8876,7.518,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9144,5.2502,0;-.4337,1.2538,0;.8674,-.9976,0;1.258,9.0169,0;2.2579,9.014,0;1.7594,9.5155,0;-8.0471,2.0559,0;-7.5483,2.9226,0;-8.231,2.7386,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.5144,0;3.1167,6.5115,0;-7.1804,1.5571,0;-6.6816,2.4238,0;-6.3136,1.0583,0;-5.8148,1.925,0;-5.4469,.5595,0;-4.9481,1.4262,0;-4.5802,.0607,0;-4.0814,.9274,0;-3.7135,-.4381,0;-3.2147,.4286,0;3.0346,1.2513,0;-1.7327,.4976,0;3.0534,7.7617,0;-2.5967,-1.0036,0;
Duplicates	CHEMBL5186290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186290.sdf