CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101513 (1604)

Formula C₁₅H₁₆N₆

MW 280.33

InChIKey OVEGFUNCNINTBL-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.6246

PSA 80.82

MR 84.1414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.42198

PM7_Total_Energy_ev -3174.19195

PM7_Electronic_Energy_ev -22988.58833

PM7_Dipole_Debye 5.19733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 304.22

PM7_COSMO_Volue_cubic_ang 330.22

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 3.1293574582257846

OPENEYE_Name ~{N}4,~{N}4-dimethyl-6-(p-tolyl)pteridine-2,4-diamine

SMILES c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N(C)C)C

Canonical_SMILES Cc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N(C)C

InChI 1/C15H16N6/c1-9-4-6-10(7-5-9)11-8-17-13-12(18-11)14(21(2)3)20-15(16)19-13/h4-8H,1-3H3,(H2,16,17,19,20)/f/h16H2

InChI_3D 1S/C15H16N6/c1-9-4-6-10(7-5-9)11-8-17-13-12(18-11)14(21(2)3)20-15(16)19-13/h4-8H,1-3H3,(H2,16,17,19,20)

AuxInfo 1/1/N:13,14,15,3,4,1,2,5,7,6,9,8,10,11,12,20,16,17,18,19,21/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5s6;s8;s8;;s7;;;s5d10;d8s9;s10d12;d11s12;s12;s11s14s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s20;/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;-2.6049,-1.5089,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.4703,-2.0101,0;3.4696,-1.999,0;1.7376,-1.9988,0;.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;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;-3.7209,-1.5775,0;-3.2196,-2.4428,0;-3.9029,-2.2607,0;3.7197,-1.566,0;3.2196,-2.432,0;3.9026,-2.2491,0;1.9875,-2.4318,0;1.4876,-1.5658,0;1.3046,-2.2487,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL101513

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101513.sdf

Formula	C₁₅H₁₆N₆
MW	280.33
InChIKey	OVEGFUNCNINTBL-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.6246
PSA	80.82
MR	84.1414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.42198
PM7_Total_Energy_ev	-3174.19195
PM7_Electronic_Energy_ev	-22988.58833
PM7_Dipole_Debye	5.19733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	304.22
PM7_COSMO_Volue_cubic_ang	330.22
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	3.1293574582257846
OPENEYE_Name	~{N}4,~{N}4-dimethyl-6-(p-tolyl)pteridine-2,4-diamine
SMILES	c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N(C)C)C
Canonical_SMILES	Cc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N(C)C
InChI	1/C15H16N6/c1-9-4-6-10(7-5-9)11-8-17-13-12(18-11)14(21(2)3)20-15(16)19-13/h4-8H,1-3H3,(H2,16,17,19,20)/f/h16H2
InChI_3D	1S/C15H16N6/c1-9-4-6-10(7-5-9)11-8-17-13-12(18-11)14(21(2)3)20-15(16)19-13/h4-8H,1-3H3,(H2,16,17,19,20)
AuxInfo	1/1/N:13,14,15,3,4,1,2,5,7,6,9,8,10,11,12,20,16,17,18,19,21/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5s6;s8;s8;;s7;;;s5d10;d8s9;s10d12;d11s12;s12;s11s14s15;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s20;/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;-2.6049,-1.5089,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.4703,-2.0101,0;3.4696,-1.999,0;1.7376,-1.9988,0;.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;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;-.4337,1.2544,0;-3.7209,-1.5775,0;-3.2196,-2.4428,0;-3.9029,-2.2607,0;3.7197,-1.566,0;3.2196,-2.432,0;3.9026,-2.2491,0;1.9875,-2.4318,0;1.4876,-1.5658,0;1.3046,-2.2487,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL101513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101513.sdf