CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101738 (1873)

Formula C₂₀H₂₆N₆O₂

MW 382.46

InChIKey FXBDFGNLQBBMLM-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.8938

PSA 99.28

MR 111.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.3982

PM7_Total_Energy_ev -4513.32194

PM7_Electronic_Energy_ev -38882.24257

PM7_Dipole_Debye 4.22089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 402.57

PM7_COSMO_Volue_cubic_ang 468.74

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 3.2034394736842104

OPENEYE_Name 6-(3,4-dimethoxyphenyl)-~{N}4,~{N}4-dipropyl-pteridine-2,4-diamine

SMILES c1cc(c(cc1c2cnc3c(n2)c(nc(n3)N)N(CCC)CCC)OC)OC

Canonical_SMILES CCCN(c1nc(N)nc2c1nc(cn2)c1ccc(c(c1)OC)OC)CCC

InChI 1/C20H26N6O2/c1-5-9-26(10-6-2)19-17-18(24-20(21)25-19)22-12-14(23-17)13-7-8-15(27-3)16(11-13)28-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,25)/f/h21H2

InChI_3D 1S/C20H26N6O2/c1-5-9-26(10-6-2)19-17-18(24-20(21)25-19)22-12-14(23-17)13-7-8-15(27-3)16(11-13)28-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,25)

AuxInfo 1/1/N:13,14,15,16,17,18,1,2,19,20,3,4,5,9,7,8,6,10,11,12,25,21,22,23,24,26,27,28/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d4s5;s6;s6;;;;;;s13;s14;s17;s18;s4d10;d6s9;s10d12;d11s12;s12;s11s19s20;s7s15;s8s16;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s25;/rC:-.8653,-1.5013,0;-1.7285,-2.0063,0;-1.7373,-.0011,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;-2.6005,-1.5062,0;-2.6093,-.5011,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.0053,-3.7486,0;5.2015,-3.7492,0;-3.4577,-3.0112,0;-4.3413,-.506,0;.8714,-3.2487,0;4.3355,-3.2491,0;1.7375,-2.7488,0;3.4696,-2.749,0;.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;-3.4636,-2.0112,0;-3.4767,-.0036,0;-.4316,-1.75,0;-1.7263,-2.5063,0;-1.7372,.4989,0;-.4337,1.2544,0;-.2446,-3.3155,0;.2553,-4.1816,0;-.4277,-3.9985,0;5.4515,-3.3162,0;4.9514,-4.1822,0;5.6345,-3.9993,0;-2.9577,-3.0083,0;-3.9577,-3.0141,0;-3.4548,-3.5112,0;-4.0901,-.9383,0;-4.5926,-.0737,0;-4.7736,-.7573,0;1.1214,-3.6817,0;.6215,-2.8157,0;4.0855,-3.6821,0;4.5856,-2.8161,0;1.9875,-3.1818,0;1.4876,-2.3158,0;3.2195,-3.182,0;3.7196,-2.316,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL101738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101738.sdf

Formula	C₂₀H₂₆N₆O₂
MW	382.46
InChIKey	FXBDFGNLQBBMLM-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.8938
PSA	99.28
MR	111.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.3982
PM7_Total_Energy_ev	-4513.32194
PM7_Electronic_Energy_ev	-38882.24257
PM7_Dipole_Debye	4.22089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	402.57
PM7_COSMO_Volue_cubic_ang	468.74
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	3.2034394736842104
OPENEYE_Name	6-(3,4-dimethoxyphenyl)-~{N}4,~{N}4-dipropyl-pteridine-2,4-diamine
SMILES	c1cc(c(cc1c2cnc3c(n2)c(nc(n3)N)N(CCC)CCC)OC)OC
Canonical_SMILES	CCCN(c1nc(N)nc2c1nc(cn2)c1ccc(c(c1)OC)OC)CCC
InChI	1/C20H26N6O2/c1-5-9-26(10-6-2)19-17-18(24-20(21)25-19)22-12-14(23-17)13-7-8-15(27-3)16(11-13)28-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,25)/f/h21H2
InChI_3D	1S/C20H26N6O2/c1-5-9-26(10-6-2)19-17-18(24-20(21)25-19)22-12-14(23-17)13-7-8-15(27-3)16(11-13)28-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,21,22,24,25)
AuxInfo	1/1/N:13,14,15,16,17,18,1,2,19,20,3,4,5,9,7,8,6,10,11,12,25,21,22,23,24,26,27,28/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s2;s3d7;d4s5;s6;s6;;;;;;s13;s14;s17;s18;s4d10;d6s9;s10d12;d11s12;s12;s11s19s20;s7s15;s8s16;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s25;/rC:-.8653,-1.5013,0;-1.7285,-2.0063,0;-1.7373,-.0011,0;0,1.0057,0;-.8653,-.5012,0;1.7371,0,0;-2.6005,-1.5062,0;-2.6093,-.5011,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.0053,-3.7486,0;5.2015,-3.7492,0;-3.4577,-3.0112,0;-4.3413,-.506,0;.8714,-3.2487,0;4.3355,-3.2491,0;1.7375,-2.7488,0;3.4696,-2.749,0;.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;-3.4636,-2.0112,0;-3.4767,-.0036,0;-.4316,-1.75,0;-1.7263,-2.5063,0;-1.7372,.4989,0;-.4337,1.2544,0;-.2446,-3.3155,0;.2553,-4.1816,0;-.4277,-3.9985,0;5.4515,-3.3162,0;4.9514,-4.1822,0;5.6345,-3.9993,0;-2.9577,-3.0083,0;-3.9577,-3.0141,0;-3.4548,-3.5112,0;-4.0901,-.9383,0;-4.5926,-.0737,0;-4.7736,-.7573,0;1.1214,-3.6817,0;.6215,-2.8157,0;4.0855,-3.6821,0;4.5856,-2.8161,0;1.9875,-3.1818,0;1.4876,-2.3158,0;3.2195,-3.182,0;3.7196,-2.316,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL101738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101738.sdf