CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190825 (2533087)

Formula C₁₈H₂₄N₆O₂

MW 356.43

InChIKey YAOGWCTZUZTXLI-NZIMJLNXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 5

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 1.49

logP 2.6149

PSA 108.04

MR 98.8183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.22818

PM7_Total_Energy_ev -4242.36774

PM7_Electronic_Energy_ev -30919.9453

PM7_Dipole_Debye 2.31396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 414.89

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.955

PM7_Electronigativity_ev 4.955

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.898704250295159

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

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

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

InChI 1/C18H24N6O2/c1-3-8-23-24-17(26)16-11-21-18(22-12-16)20-10-15-6-4-14(5-7-15)9-19-13(2)25/h4-7,11-12,23H,3,8-10H2,1-2H3,(H,19,25)(H,24,26)(H,20,21,22)/f/h19-20,24H

InChI_3D 1S/C18H24N6O2/c1-3-8-23-24-17(26)16-11-21-18(22-12-16)20-10-15-6-4-14(5-7-15)9-19-13(2)25/h4-7,11-12,23H,3,8-10H2,1-2H3,(H,19,25)(H,24,26)(H,20,21,22)

AuxInfo 1/1/N:14,13,17,3,4,1,2,18,16,15,5,6,12,9,8,7,11,10,23,21,19,20,24,22,26,25/E:(4,5)(6,7)(11,12)(21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;s7;;s12;;s8;s9;s14;s17;s5d10;d6s10;s10s15;s11;s12s16;s18s22;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;/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;-1.7251,-5.0024,0;2.6052,2.5026,0;2.6167,6.513,0;-1.7265,-4.0024,0;-1.7279,-3.0024,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;2.6196,7.513,0;-1.7293,-2.0024,0;-1.732,-.0024,0;.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;-1.2251,-5.0017,0;-2.2251,-5.0031,0;-1.7244,-5.5024,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.5144,0;3.1167,6.5115,0;-2.2265,-4.0031,0;-1.2265,-4.0017,0;-2.2279,-3.0031,0;-1.2279,-3.0017,0;3.0346,1.2513,0;-.4306,-1.7506,0;3.0534,7.7617,0;-2.1626,-1.753,0;

Duplicates CHEMBL5190825

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190825.sdf

Formula	C₁₈H₂₄N₆O₂
MW	356.43
InChIKey	YAOGWCTZUZTXLI-NZIMJLNXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	5
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	1.49
logP	2.6149
PSA	108.04
MR	98.8183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.22818
PM7_Total_Energy_ev	-4242.36774
PM7_Electronic_Energy_ev	-30919.9453
PM7_Dipole_Debye	2.31396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	414.89
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.955
PM7_Electronigativity_ev	4.955
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.898704250295159
OPENEYE_Name	~{N}-[[4-[[[5-(propylaminocarbamoyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]acetamide
SMILES	c1cc(ccc1CNc2ncc(cn2)C(=O)NNCCC)CNC(=O)C
Canonical_SMILES	CCCNNC(=O)c1cnc(nc1)NCc1ccc(cc1)CNC(=O)C
InChI	1/C18H24N6O2/c1-3-8-23-24-17(26)16-11-21-18(22-12-16)20-10-15-6-4-14(5-7-15)9-19-13(2)25/h4-7,11-12,23H,3,8-10H2,1-2H3,(H,19,25)(H,24,26)(H,20,21,22)/f/h19-20,24H
InChI_3D	1S/C18H24N6O2/c1-3-8-23-24-17(26)16-11-21-18(22-12-16)20-10-15-6-4-14(5-7-15)9-19-13(2)25/h4-7,11-12,23H,3,8-10H2,1-2H3,(H,19,25)(H,24,26)(H,20,21,22)
AuxInfo	1/1/N:14,13,17,3,4,1,2,18,16,15,5,6,12,9,8,7,11,10,23,21,19,20,24,22,26,25/E:(4,5)(6,7)(11,12)(21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;s7;;s12;;s8;s9;s14;s17;s5d10;d6s10;s10s15;s11;s12s16;s18s22;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s23;s24;/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;-1.7251,-5.0024,0;2.6052,2.5026,0;2.6167,6.513,0;-1.7265,-4.0024,0;-1.7279,-3.0024,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;2.6196,7.513,0;-1.7293,-2.0024,0;-1.732,-.0024,0;.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;-1.2251,-5.0017,0;-2.2251,-5.0031,0;-1.7244,-5.5024,0;3.1052,2.5011,0;2.1052,2.504,0;2.1167,6.5144,0;3.1167,6.5115,0;-2.2265,-4.0031,0;-1.2265,-4.0017,0;-2.2279,-3.0031,0;-1.2279,-3.0017,0;3.0346,1.2513,0;-.4306,-1.7506,0;3.0534,7.7617,0;-2.1626,-1.753,0;
Duplicates	CHEMBL5190825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190825.sdf