CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11652_p0 (9353)

Formula C₂₆H₂₄N₈O₂

MW 480.53

InChIKey SDEAXTCZPQIFQM-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.6751

PSA 110.85

MR 141.662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.35868

PM7_Total_Energy_ev -5594.57552

PM7_Electronic_Energy_ev -50316.18166

PM7_Dipole_Debye 4.69859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 485.1

PM7_COSMO_Volue_cubic_ang 555.23

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 3.3939107268629383

OPENEYE_Name ~{N}6-(4,4-dimethyl-5~{H}-oxazol-2-yl)-~{N}4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine

SMILES c1cc(cc2c1ncnc2Nc3ccc(c(c3)C)Oc4cc5ncnn5cc4)NC6=NC(CO6)(C)C

Canonical_SMILES Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)NC1=NC(CO1)(C)C

InChI 1/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)/f/h31-32H

InChI_3D 1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)

AuxInfo 1/1/N:24,25,26,2,3,1,4,18,19,6,5,17,22,7,8,10,13,12,20,9,11,14,16,15,21,23,27,29,28,30,33,34,31,32,35,36/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s6;s1d9;s2d5;s3d6;s4d10;s9;;s16;;d18;d17s18;;;s22;s10;s23;s23;d7s11;s7d15;s8d16;d8;d21s23;s16s19s30;s13s15;s12s21;s21s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;/rC:.8679,1.5135,0;0,1.0056,0;3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;4.3343,-1.4965,0;3.4735,1.0079,0;7.9382,-7.9745,0;1.7371,0,0;5.2048,-1.9992,0;1.7358,1.0056,0;;3.4697,-1.999,0;5.2107,-3.0043,0;2.6038,-.4989,0;7.5972,-6.381,0;7.592,-5.381,0;5.8557,-5.3835,0;5.8512,-6.3891,0;6.7261,-4.8794,0;-1.732,-.0025,0;-3.3163,.334,0;-2.8187,1.2014,0;6.0694,-1.4967,0;-2.5107,2.1528,0;-4.4188,1.9102,0;2.6012,1.5123,0;3.4748,.0023,0;8.3466,-7.0539,0;6.9366,-7.8704,0;-1.8392,.9934,0;6.7257,-6.8857,0;2.6037,-1.4989,0;-.8653,-.5013,0;-2.6495,-.4115,0;6.7262,-3.8794,0;.8679,2.0135,0;-.4337,1.2543,0;3.0333,-3.2483,0;4.3357,-4.0017,0;.8677,-.9977,0;4.3337,-.9965,0;3.9064,1.258,0;8.1887,-8.4072,0;8.0245,-5.1302,0;5.4231,-5.1328,0;5.4185,-6.6397,0;-3.721,.6276,0;-3.6513,-.0372,0;6.3207,-1.929,0;5.8182,-1.0644,0;6.5017,-1.2454,0;-2.035,1.9988,0;-2.9863,2.3068,0;-2.3566,2.6285,0;-4.2163,2.3673,0;-4.6213,1.453,0;-4.8759,2.1127,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates DB11652_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11652_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11652_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11652_p0.sdf

Formula	C₂₆H₂₄N₈O₂
MW	480.53
InChIKey	SDEAXTCZPQIFQM-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.6751
PSA	110.85
MR	141.662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.35868
PM7_Total_Energy_ev	-5594.57552
PM7_Electronic_Energy_ev	-50316.18166
PM7_Dipole_Debye	4.69859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	485.1
PM7_COSMO_Volue_cubic_ang	555.23
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	3.3939107268629383
OPENEYE_Name	~{N}6-(4,4-dimethyl-5~{H}-oxazol-2-yl)-~{N}4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
SMILES	c1cc(cc2c1ncnc2Nc3ccc(c(c3)C)Oc4cc5ncnn5cc4)NC6=NC(CO6)(C)C
Canonical_SMILES	Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)NC1=NC(CO1)(C)C
InChI	1/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)/f/h31-32H
InChI_3D	1S/C26H24N8O2/c1-16-10-17(5-7-22(16)36-19-8-9-34-23(12-19)28-15-30-34)31-24-20-11-18(4-6-21(20)27-14-29-24)32-25-33-26(2,3)13-35-25/h4-12,14-15H,13H2,1-3H3,(H,32,33)(H,27,29,31)
AuxInfo	1/1/N:24,25,26,2,3,1,4,18,19,6,5,17,22,7,8,10,13,12,20,9,11,14,16,15,21,23,27,29,28,30,33,34,31,32,35,36/E:(2,3)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s6;s1d9;s2d5;s3d6;s4d10;s9;;s16;;d18;d17s18;;;s22;s10;s23;s23;d7s11;s7d15;s8d16;d8;d21s23;s16s19s30;s13s15;s12s21;s21s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;/rC:.8679,1.5135,0;0,1.0056,0;3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;4.3343,-1.4965,0;3.4735,1.0079,0;7.9382,-7.9745,0;1.7371,0,0;5.2048,-1.9992,0;1.7358,1.0056,0;;3.4697,-1.999,0;5.2107,-3.0043,0;2.6038,-.4989,0;7.5972,-6.381,0;7.592,-5.381,0;5.8557,-5.3835,0;5.8512,-6.3891,0;6.7261,-4.8794,0;-1.732,-.0025,0;-3.3163,.334,0;-2.8187,1.2014,0;6.0694,-1.4967,0;-2.5107,2.1528,0;-4.4188,1.9102,0;2.6012,1.5123,0;3.4748,.0023,0;8.3466,-7.0539,0;6.9366,-7.8704,0;-1.8392,.9934,0;6.7257,-6.8857,0;2.6037,-1.4989,0;-.8653,-.5013,0;-2.6495,-.4115,0;6.7262,-3.8794,0;.8679,2.0135,0;-.4337,1.2543,0;3.0333,-3.2483,0;4.3357,-4.0017,0;.8677,-.9977,0;4.3337,-.9965,0;3.9064,1.258,0;8.1887,-8.4072,0;8.0245,-5.1302,0;5.4231,-5.1328,0;5.4185,-6.6397,0;-3.721,.6276,0;-3.6513,-.0372,0;6.3207,-1.929,0;5.8182,-1.0644,0;6.5017,-1.2454,0;-2.035,1.9988,0;-2.9863,2.3068,0;-2.3566,2.6285,0;-4.2163,2.3673,0;-4.6213,1.453,0;-4.8759,2.1127,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	DB11652_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11652_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11652_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11652_p0.sdf