CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100932 (981)

Formula C₁₅H₁₆N₆O

MW 296.33

InChIKey OCCSNEPSJCWIKJ-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

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 1.85

logP 2.3248

PSA 90.05

MR 85.6674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.99791

PM7_Total_Energy_ev -3468.96824

PM7_Electronic_Energy_ev -24974.38063

PM7_Dipole_Debye 6.33371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 314.98

PM7_COSMO_Volue_cubic_ang 342.61

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 3.115355270362765

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

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

Canonical_SMILES COc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N(C)C

InChI 1/C15H16N6O/c1-21(2)14-12-13(19-15(16)20-14)17-8-11(18-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H2,16,17,19,20)/f/h16H2

InChI_3D 1S/C15H16N6O/c1-21(2)14-12-13(19-15(16)20-14)17-8-11(18-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H2,16,17,19,20)

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,8,9,7,10,11,12,20,16,17,18,19,21,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s6;s7;s7;;;;;s5d10;d7s9;s10d12;d11s12;s12;s11s13s14;s8s15;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;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4696,-1.999,0;1.7376,-1.9988,0;-4.337,-1.5114,0;.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;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;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL100932

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100932.sdf

Formula	C₁₅H₁₆N₆O
MW	296.33
InChIKey	OCCSNEPSJCWIKJ-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
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	1.85
logP	2.3248
PSA	90.05
MR	85.6674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.99791
PM7_Total_Energy_ev	-3468.96824
PM7_Electronic_Energy_ev	-24974.38063
PM7_Dipole_Debye	6.33371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	314.98
PM7_COSMO_Volue_cubic_ang	342.61
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	3.115355270362765
OPENEYE_Name	6-(4-methoxyphenyl)-~{N}4,~{N}4-dimethyl-pteridine-2,4-diamine
SMILES	c1cc(ccc1c2cnc3c(n2)c(nc(n3)N)N(C)C)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc2c(n1)c(nc(n2)N)N(C)C
InChI	1/C15H16N6O/c1-21(2)14-12-13(19-15(16)20-14)17-8-11(18-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H2,16,17,19,20)/f/h16H2
InChI_3D	1S/C15H16N6O/c1-21(2)14-12-13(19-15(16)20-14)17-8-11(18-12)9-4-6-10(22-3)7-5-9/h4-8H,1-3H3,(H2,16,17,19,20)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,8,9,7,10,11,12,20,16,17,18,19,21,22/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5s6;s7;s7;;;;;s5d10;d7s9;s10d12;d11s12;s12;s11s13s14;s8s15;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;1.7371,0,0;-2.6049,-1.5089,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4696,-1.999,0;1.7376,-1.9988,0;-4.337,-1.5114,0;.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;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;-4.0876,-1.078,0;-4.5864,-1.9447,0;-4.7704,-1.262,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL100932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100932.sdf