CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100658 (704)

Formula C₁₇H₂₀N₆O

MW 324.38

InChIKey OTTKVYUOUDNDBX-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.105

PSA 90.05

MR 95.2814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.65851

PM7_Total_Energy_ev -3768.92469

PM7_Electronic_Energy_ev -29445.53272

PM7_Dipole_Debye 6.29276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 342.54

PM7_COSMO_Volue_cubic_ang 387.2

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 3.0872520447110143

OPENEYE_Name ~{N}4,~{N}4-diethyl-6-(4-methoxyphenyl)pteridine-2,4-diamine

SMILES c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N(CC)CC)OC

Canonical_SMILES CCN(c1nc(N)nc2c1nc(cn2)c1ccc(cc1)OC)CC

InChI 1/C17H20N6O/c1-4-23(5-2)16-14-15(21-17(18)22-16)19-10-13(20-14)11-6-8-12(24-3)9-7-11/h6-10H,4-5H2,1-3H3,(H2,18,19,21,22)/f/h18H2

InChI_3D 1S/C17H20N6O/c1-4-23(5-2)16-14-15(21-17(18)22-16)19-10-13(20-14)11-6-8-12(24-3)9-7-11/h6-10H,4-5H2,1-3H3,(H2,18,19,21,22)

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,5,6,8,9,7,10,11,12,22,18,19,20,21,23,24/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s6;s7;s7;;;;;s13;s14;s5d10;d7s9;s10d12;d11s12;s12;s11s16s17;s8s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s22;/rC:-1.7306,.0001,0;-.861,-1.5013,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8715,-2.4987,0;4.3356,-2.4991,0;-4.337,-1.5114,0;1.7376,-1.9988,0;3.4696,-1.999,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-3.4703,-2.0101,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;.6216,-2.0657,0;1.1215,-2.9317,0;.4385,-2.7486,0;4.0856,-2.9321,0;4.5857,-2.0661,0;4.7686,-2.7492,0;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;1.9875,-2.4318,0;1.4876,-1.5658,0;3.7197,-1.566,0;3.2196,-2.432,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL100658

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100658.sdf

Formula	C₁₇H₂₀N₆O
MW	324.38
InChIKey	OTTKVYUOUDNDBX-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.105
PSA	90.05
MR	95.2814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.65851
PM7_Total_Energy_ev	-3768.92469
PM7_Electronic_Energy_ev	-29445.53272
PM7_Dipole_Debye	6.29276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	342.54
PM7_COSMO_Volue_cubic_ang	387.2
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	3.0872520447110143
OPENEYE_Name	~{N}4,~{N}4-diethyl-6-(4-methoxyphenyl)pteridine-2,4-diamine
SMILES	c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N(CC)CC)OC
Canonical_SMILES	CCN(c1nc(N)nc2c1nc(cn2)c1ccc(cc1)OC)CC
InChI	1/C17H20N6O/c1-4-23(5-2)16-14-15(21-17(18)22-16)19-10-13(20-14)11-6-8-12(24-3)9-7-11/h6-10H,4-5H2,1-3H3,(H2,18,19,21,22)/f/h18H2
InChI_3D	1S/C17H20N6O/c1-4-23(5-2)16-14-15(21-17(18)22-16)19-10-13(20-14)11-6-8-12(24-3)9-7-11/h6-10H,4-5H2,1-3H3,(H2,18,19,21,22)
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,5,6,8,9,7,10,11,12,22,18,19,20,21,23,24/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s6;s7;s7;;;;;s13;s14;s5d10;d7s9;s10d12;d11s12;s12;s11s16s17;s8s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s22;/rC:-1.7306,.0001,0;-.861,-1.5013,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8715,-2.4987,0;4.3356,-2.4991,0;-4.337,-1.5114,0;1.7376,-1.9988,0;3.4696,-1.999,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-3.4703,-2.0101,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;.6216,-2.0657,0;1.1215,-2.9317,0;.4385,-2.7486,0;4.0856,-2.9321,0;4.5857,-2.0661,0;4.7686,-2.7492,0;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;1.9875,-2.4318,0;1.4876,-1.5658,0;3.7197,-1.566,0;3.2196,-2.432,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL100658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100658.sdf