CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198683 (2541606)

Formula C₁₇H₂₄N₆O₂

MW 344.42

InChIKey XUMVOEPUQALGLD-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.6115

PSA 112.06

MR 98.1859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.38566

PM7_Total_Energy_ev -4120.0823

PM7_Electronic_Energy_ev -32844.44716

PM7_Dipole_Debye 4.13687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 370.5

PM7_COSMO_Volue_cubic_ang 426.76

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.4305

PM7_Electronigativity_ev 4.4305

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.4818978695157417

OPENEYE_Name ~{N}-[4-[[4-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

SMILES c1cc(ccc1Nc2ncnc(n2)NC(CC(C)C)CO)NC(=O)C

Canonical_SMILES OC[C@@H](Nc1ncnc(n1)Nc1ccc(cc1)NC(=O)C)CC(C)C

InChI 1/C17H24N6O2/c1-11(2)8-15(9-24)22-17-19-10-18-16(23-17)21-14-6-4-13(5-7-14)20-12(3)25/h4-7,10-11,15,24H,8-9H2,1-3H3,(H,20,25)(H2,18,19,21,22,23)/f/h20-22H

InChI_3D 1S/C17H24N6O2/c1-11(2)8-15(9-24)22-17-19-10-18-16(23-17)21-14-6-4-13(5-7-14)20-12(3)25/h4-7,10-11,15,24H,8-9H2,1-3H3,(H,20,25)(H2,18,19,21,22,23)/t15-/m0/s1

AuxInfo 1/1/N:12,13,11,3,4,1,2,14,15,5,16,10,7,6,17,8,9,18,19,22,21,23,20,25,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;;s10;;;;;s12s13s14;s14s15;d5s8;s5d9;d8s9;s6s8;s7s10;s9s17;d10;s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s25;/rC:.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;;.0015,-3.0027,0;-1.7396,-4.0079,0;.8675,-1.5027,0;1.735,0,0;-2.6056,-5.5079,0;-3.4716,-6.0079,0;5.3367,1.2214,0;4.9747,2.5885,0;3.9696,.8594,0;2.9645,-.8697,0;4.4721,1.724,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-2.6056,-4.5079,0;2.6025,.4974,0;-1.7396,-6.0079,0;2.4619,-1.7342,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;-.4337,.2487,0;-3.2216,-6.4409,0;-3.7216,-5.5749,0;-3.9046,-6.2579,0;5.0854,.7892,0;5.588,1.6537,0;5.769,.9702,0;5.407,2.3373,0;4.5424,2.8398,0;5.226,3.0208,0;3.5373,1.1107,0;4.4019,.6082,0;3.3968,-1.1209,0;2.5322,-.6184,0;4.0399,1.9753,0;3.8993,-.2564,0;1.3005,-2.7527,0;-3.0386,-4.2579,0;2.604,.9974,0;2.7107,-2.168,0;

Duplicates CHEMBL5198683

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198683.sdf

Formula	C₁₇H₂₄N₆O₂
MW	344.42
InChIKey	XUMVOEPUQALGLD-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.6115
PSA	112.06
MR	98.1859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.38566
PM7_Total_Energy_ev	-4120.0823
PM7_Electronic_Energy_ev	-32844.44716
PM7_Dipole_Debye	4.13687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	370.5
PM7_COSMO_Volue_cubic_ang	426.76
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.4305
PM7_Electronigativity_ev	4.4305
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.4818978695157417
OPENEYE_Name	~{N}-[4-[[4-[[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILES	c1cc(ccc1Nc2ncnc(n2)NC(CC(C)C)CO)NC(=O)C
Canonical_SMILES	OC[C@@H](Nc1ncnc(n1)Nc1ccc(cc1)NC(=O)C)CC(C)C
InChI	1/C17H24N6O2/c1-11(2)8-15(9-24)22-17-19-10-18-16(23-17)21-14-6-4-13(5-7-14)20-12(3)25/h4-7,10-11,15,24H,8-9H2,1-3H3,(H,20,25)(H2,18,19,21,22,23)/f/h20-22H
InChI_3D	1S/C17H24N6O2/c1-11(2)8-15(9-24)22-17-19-10-18-16(23-17)21-14-6-4-13(5-7-14)20-12(3)25/h4-7,10-11,15,24H,8-9H2,1-3H3,(H,20,25)(H2,18,19,21,22,23)/t15-/m0/s1
AuxInfo	1/1/N:12,13,11,3,4,1,2,14,15,5,16,10,7,6,17,8,9,18,19,22,21,23,20,25,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;;s10;;;;;s12s13s14;s14s15;d5s8;s5d9;d8s9;s6s8;s7s10;s9s17;d10;s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;s22;s23;s25;/rC:.0044,-4.0027,0;-.8631,-2.5002,0;-.8662,-4.5053,0;-1.7337,-3.0028,0;;.0015,-3.0027,0;-1.7396,-4.0079,0;.8675,-1.5027,0;1.735,0,0;-2.6056,-5.5079,0;-3.4716,-6.0079,0;5.3367,1.2214,0;4.9747,2.5885,0;3.9696,.8594,0;2.9645,-.8697,0;4.4721,1.724,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-2.6056,-4.5079,0;2.6025,.4974,0;-1.7396,-6.0079,0;2.4619,-1.7342,0;.4378,-4.2521,0;-.8624,-2.0002,0;-.8647,-5.0053,0;-2.1659,-2.7515,0;-.4337,.2487,0;-3.2216,-6.4409,0;-3.7216,-5.5749,0;-3.9046,-6.2579,0;5.0854,.7892,0;5.588,1.6537,0;5.769,.9702,0;5.407,2.3373,0;4.5424,2.8398,0;5.226,3.0208,0;3.5373,1.1107,0;4.4019,.6082,0;3.3968,-1.1209,0;2.5322,-.6184,0;4.0399,1.9753,0;3.8993,-.2564,0;1.3005,-2.7527,0;-3.0386,-4.2579,0;2.604,.9974,0;2.7107,-2.168,0;
Duplicates	CHEMBL5198683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198683.sdf