CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101598 (1701)

Formula C₂₆H₂₆N₆O₂

MW 454.53

InChIKey AJCYFMRRWMACNE-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.0888

PSA 109.76

MR 133.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.37854

PM7_Total_Energy_ev -5251.00382

PM7_Electronic_Energy_ev -48047.77679

PM7_Dipole_Debye 5.20758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 476.06

PM7_COSMO_Volue_cubic_ang 547.49

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.993799654347248

OPENEYE_Name 2-methyl-~{N}-[2-(2-methylpropanoylamino)-6,7-diphenyl-pteridin-4-yl]propanamide

SMILES c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)NC(=O)C(C)C)NC(=O)C(C)C)c4ccccc4

Canonical_SMILES CC(C(=O)Nc1nc(NC(=O)C(C)C)nc2c1nc(c1ccccc1)c(n2)c1ccccc1)C

InChI 1/C26H26N6O2/c1-15(2)24(33)29-23-21-22(30-26(31-23)32-25(34)16(3)4)28-20(18-13-9-6-10-14-18)19(27-21)17-11-7-5-8-12-17/h5-16H,1-4H3,(H2,28,29,30,31,32,33,34)/f/h29,32H

InChI_3D 1S/C26H26N6O2/c1-15(2)24(33)29-23-21-22(30-26(31-23)32-25(34)16(3)4)28-20(18-13-9-6-10-14-18)19(27-21)17-11-7-5-8-12-17/h5-16H,1-4H3,(H2,28,29,30,31,32,33,34)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,26,11,12,14,15,13,16,17,19,20,18,27,28,31,29,30,32,33,34/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12s14;d13;s13;;;;;;;;s19s21s22;s20s23s24;s13d14;d15s16;s16d18;d17s18;s17s19;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s31;s32;/rC:-3.2539,-1.8848,0;-2.6114,2.5034,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;-1.7483,3.0084,0;-2.6114,1.5033,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-.8763,2.5083,0;-1.7395,1.0032,0;-1.5143,-.8772,0;-.8675,1.5032,0;1.7371,0,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4696,-1.999,0;4.3391,2.5081,0;2.4695,-2.9989,0;3.4694,-3.999,0;5.7052,2.1425,0;4.7048,3.8743,0;3.4695,-2.999,0;5.205,3.0084,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;4.3357,-1.4991,0;3.473,3.0079,0;-3.6866,-2.1354,0;-3.0452,2.7521,0;-3.692,-.636,0;-2.3886,-2.8861,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-2.3906,.119,0;-1.0862,-2.1329,0;-.4448,2.7608,0;-1.7395,.5032,0;2.4696,-2.4989,0;2.4695,-3.4989,0;1.9695,-2.9988,0;2.9694,-3.9989,0;3.9694,-3.9991,0;3.4694,-4.499,0;5.2723,1.8924,0;6.1382,2.3926,0;5.9554,1.7095,0;5.1377,4.1244,0;4.2718,3.6241,0;4.4547,4.3072,0;3.9695,-2.9991,0;5.638,3.2585,0;2.1706,-1.7488,0;4.7725,1.2582,0;

Duplicates CHEMBL101598

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101598.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101598.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101598.sdf

Formula	C₂₆H₂₆N₆O₂
MW	454.53
InChIKey	AJCYFMRRWMACNE-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.0888
PSA	109.76
MR	133.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.37854
PM7_Total_Energy_ev	-5251.00382
PM7_Electronic_Energy_ev	-48047.77679
PM7_Dipole_Debye	5.20758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	476.06
PM7_COSMO_Volue_cubic_ang	547.49
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.993799654347248
OPENEYE_Name	2-methyl-~{N}-[2-(2-methylpropanoylamino)-6,7-diphenyl-pteridin-4-yl]propanamide
SMILES	c1ccc(cc1)c2c(nc3c(n2)c(nc(n3)NC(=O)C(C)C)NC(=O)C(C)C)c4ccccc4
Canonical_SMILES	CC(C(=O)Nc1nc(NC(=O)C(C)C)nc2c1nc(c1ccccc1)c(n2)c1ccccc1)C
InChI	1/C26H26N6O2/c1-15(2)24(33)29-23-21-22(30-26(31-23)32-25(34)16(3)4)28-20(18-13-9-6-10-14-18)19(27-21)17-11-7-5-8-12-17/h5-16H,1-4H3,(H2,28,29,30,31,32,33,34)/f/h29,32H
InChI_3D	1S/C26H26N6O2/c1-15(2)24(33)29-23-21-22(30-26(31-23)32-25(34)16(3)4)28-20(18-13-9-6-10-14-18)19(27-21)17-11-7-5-8-12-17/h5-16H,1-4H3,(H2,28,29,30,31,32,33,34)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,25,26,11,12,14,15,13,16,17,19,20,18,27,28,31,29,30,32,33,34/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12s14;d13;s13;;;;;;;;s19s21s22;s20s23s24;s13d14;d15s16;s16d18;d17s18;s17s19;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s31;s32;/rC:-3.2539,-1.8848,0;-2.6114,2.5034,0;-3.2583,-.8848,0;-2.3886,-2.3861,0;-1.7483,3.0084,0;-2.6114,1.5033,0;-2.3884,-.381,0;-1.5188,-1.8823,0;-.8763,2.5083,0;-1.7395,1.0032,0;-1.5143,-.8772,0;-.8675,1.5032,0;1.7371,0,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4696,-1.999,0;4.3391,2.5081,0;2.4695,-2.9989,0;3.4694,-3.999,0;5.7052,2.1425,0;4.7048,3.8743,0;3.4695,-2.999,0;5.205,3.0084,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;2.6037,-1.4989,0;4.3394,1.5081,0;4.3357,-1.4991,0;3.473,3.0079,0;-3.6866,-2.1354,0;-3.0452,2.7521,0;-3.692,-.636,0;-2.3886,-2.8861,0;-1.7505,3.5084,0;-3.0441,1.2527,0;-2.3906,.119,0;-1.0862,-2.1329,0;-.4448,2.7608,0;-1.7395,.5032,0;2.4696,-2.4989,0;2.4695,-3.4989,0;1.9695,-2.9988,0;2.9694,-3.9989,0;3.9694,-3.9991,0;3.4694,-4.499,0;5.2723,1.8924,0;6.1382,2.3926,0;5.9554,1.7095,0;5.1377,4.1244,0;4.2718,3.6241,0;4.4547,4.3072,0;3.9695,-2.9991,0;5.638,3.2585,0;2.1706,-1.7488,0;4.7725,1.2582,0;
Duplicates	CHEMBL101598
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101598.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101598.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101598.sdf