CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101399 (1474)

Formula C₂₆H₂₂N₆

MW 418.5

InChIKey QSNZOWTXIXJCER-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.38

logP 5.457

PSA 80.82

MR 128.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.75779

PM7_Total_Energy_ev -4605.15246

PM7_Electronic_Energy_ev -43052.14814

PM7_Dipole_Debye 4.22989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 415.91

PM7_COSMO_Volue_cubic_ang 508.91

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.207394546560346

OPENEYE_Name ~{N}4,~{N}4-dibenzyl-6-phenyl-pteridine-2,4-diamine

SMILES c1ccc(cc1)c2cnc3c(n2)c(nc(n3)N)N(Cc4ccccc4)Cc5ccccc5

Canonical_SMILES Nc1nc2ncc(nc2c(n1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI 1/C26H22N6/c27-26-30-24-23(29-22(16-28-24)21-14-8-3-9-15-21)25(31-26)32(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-16H,17-18H2,(H2,27,28,30,31)/f/h27H2

InChI_3D 1S/C26H22N6/c27-26-30-24-23(29-22(16-28-24)21-14-8-3-9-15-21)25(31-26)32(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-16H,17-18H2,(H2,27,28,30,31)

AuxInfo 1/1/N:2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,16,25,26,18,19,17,21,20,22,23,24,31,27,28,29,30,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;;d16s17;s20;s20;;s18;s19;s16d22;d20s21;s22d24;d23s24;s24;s23s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s31;s31;/rC:-3.2539,-1.8848,0;6.0765,-4.2545,0;-.8698,-4.2537,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;5.2118,-4.7569,0;6.0795,-3.2545,0;-.8725,-3.2537,0;-.0052,-4.7563,0;-2.3884,-.381,0;-1.5188,-1.8823,0;4.3413,-4.2542,0;5.209,-2.7518,0;-.0019,-2.7512,0;.8654,-4.2538,0;0,1.0057,0;-1.5143,-.8772,0;4.3355,-3.2491,0;.8714,-3.2487,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4696,-2.749,0;1.7375,-2.7488,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6036,-2.2489,0;-3.6866,-2.1354,0;6.5094,-4.5046,0;-1.3028,-4.5036,0;-3.692,-.636,0;-2.3886,-2.8861,0;5.2125,-5.2569,0;6.5129,-3.0052,0;-1.3059,-3.0042,0;-.006,-5.2563,0;-2.3906,.119,0;-1.0862,-2.1329,0;3.909,-4.5055,0;5.2105,-2.2518,0;-.0034,-2.2512,0;1.2976,-4.5051,0;-.4337,1.2544,0;3.2195,-3.182,0;3.7196,-2.316,0;1.4876,-2.3158,0;1.9875,-3.1818,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL101399

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101399.sdf

Formula	C₂₆H₂₂N₆
MW	418.5
InChIKey	QSNZOWTXIXJCER-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.38
logP	5.457
PSA	80.82
MR	128.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.75779
PM7_Total_Energy_ev	-4605.15246
PM7_Electronic_Energy_ev	-43052.14814
PM7_Dipole_Debye	4.22989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	415.91
PM7_COSMO_Volue_cubic_ang	508.91
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.207394546560346
OPENEYE_Name	~{N}4,~{N}4-dibenzyl-6-phenyl-pteridine-2,4-diamine
SMILES	c1ccc(cc1)c2cnc3c(n2)c(nc(n3)N)N(Cc4ccccc4)Cc5ccccc5
Canonical_SMILES	Nc1nc2ncc(nc2c(n1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI	1/C26H22N6/c27-26-30-24-23(29-22(16-28-24)21-14-8-3-9-15-21)25(31-26)32(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-16H,17-18H2,(H2,27,28,30,31)/f/h27H2
InChI_3D	1S/C26H22N6/c27-26-30-24-23(29-22(16-28-24)21-14-8-3-9-15-21)25(31-26)32(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-16H,17-18H2,(H2,27,28,30,31)
AuxInfo	1/1/N:2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,16,25,26,18,19,17,21,20,22,23,24,31,27,28,29,30,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d10s11;d12s13;d14s15;;d16s17;s20;s20;;s18;s19;s16d22;d20s21;s22d24;d23s24;s24;s23s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s31;s31;/rC:-3.2539,-1.8848,0;6.0765,-4.2545,0;-.8698,-4.2537,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;5.2118,-4.7569,0;6.0795,-3.2545,0;-.8725,-3.2537,0;-.0052,-4.7563,0;-2.3884,-.381,0;-1.5188,-1.8823,0;4.3413,-4.2542,0;5.209,-2.7518,0;-.0019,-2.7512,0;.8654,-4.2538,0;0,1.0057,0;-1.5143,-.8772,0;4.3355,-3.2491,0;.8714,-3.2487,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4696,-2.749,0;1.7375,-2.7488,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6036,-2.2489,0;-3.6866,-2.1354,0;6.5094,-4.5046,0;-1.3028,-4.5036,0;-3.692,-.636,0;-2.3886,-2.8861,0;5.2125,-5.2569,0;6.5129,-3.0052,0;-1.3059,-3.0042,0;-.006,-5.2563,0;-2.3906,.119,0;-1.0862,-2.1329,0;3.909,-4.5055,0;5.2105,-2.2518,0;-.0034,-2.2512,0;1.2976,-4.5051,0;-.4337,1.2544,0;3.2195,-3.182,0;3.7196,-2.316,0;1.4876,-2.3158,0;1.9875,-3.1818,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL101399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101399.sdf