CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190427 (2532648)

Formula C₂₆H₂₆N₈O₃

MW 498.54

InChIKey PNBXKPXMMUWJRI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 3.03978

PSA 125.46

MR 142.792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.30312

PM7_Total_Energy_ev -5916.77267

PM7_Electronic_Energy_ev -53558.20289

PM7_Dipole_Debye 3.51568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 501.69

PM7_COSMO_Volue_cubic_ang 576.17

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.112284601402233

OPENEYE_Name 4-[[[5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]amino]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CNc2nc3cc(ccc3o2)c4nc(nc(n4)N5CCOCC5)N6CCOCC6

Canonical_SMILES N#Cc1ccc(cc1)CNc1nc2c(o1)ccc(c2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1

InChI 1/C26H26N8O3/c27-16-18-1-3-19(4-2-18)17-28-26-29-21-15-20(5-6-22(21)37-26)23-30-24(33-7-11-35-12-8-33)32-25(31-23)34-9-13-36-14-10-34/h1-6,15H,7-14,17H2,(H,28,29)/f/h28H

InChI_3D 1S/C26H26N8O3/c27-16-18-1-3-19(4-2-18)17-28-26-29-21-15-20(5-6-22(21)37-26)23-30-24(33-7-11-35-12-8-33)32-25(31-23)34-9-13-36-14-10-34/h1-6,15H,7-14,17H2,(H,28,29)

AuxInfo 1/1/N:2,3,5,6,4,7,18,19,20,21,22,23,24,25,8,1,26,9,11,10,12,13,14,15,16,17,27,34,28,29,30,31,32,33,36,37,35/E:(1,2)(3,4)(7,8,9,10)(11,12,13,14)(24,25)(30,31)(33,34)(35,36)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4d8;s5d6;s8;s7d12;s10;;;;;;;;s18;s19;s20;s21;s11;t1;s12d17;d14s15;s14d16;d15s16;s15s18s19;s16s20s21;s17s26;s13s17;s22s23;s24s25;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;/rC:6.7907,4.8416,0;6.7934,3.111,0;5.2908,3.9784,0;0,1.0058,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,1.5138,0;.868,-.4978,0;6.2908,3.9756,0;;5.2857,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-5.2008,.0054,0;-4.3311,1.5067,0;-.8787,-4.509,0;-2.6137,-4.5013,0;4.7857,1.3684,0;7.2907,5.7077,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-5.2052,1.0106,0;-1.7485,-5.0129,0;7.2934,3.1118,0;5.0414,4.4118,0;-.4337,1.2545,0;6.5421,1.8082,0;4.2882,3.1093,0;.868,2.0138,0;.8677,-.9978,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;

Duplicates CHEMBL5190427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190427.sdf

Formula	C₂₆H₂₆N₈O₃
MW	498.54
InChIKey	PNBXKPXMMUWJRI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	3.03978
PSA	125.46
MR	142.792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.30312
PM7_Total_Energy_ev	-5916.77267
PM7_Electronic_Energy_ev	-53558.20289
PM7_Dipole_Debye	3.51568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	501.69
PM7_COSMO_Volue_cubic_ang	576.17
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.112284601402233
OPENEYE_Name	4-[[[5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]amino]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CNc2nc3cc(ccc3o2)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
Canonical_SMILES	N#Cc1ccc(cc1)CNc1nc2c(o1)ccc(c2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
InChI	1/C26H26N8O3/c27-16-18-1-3-19(4-2-18)17-28-26-29-21-15-20(5-6-22(21)37-26)23-30-24(33-7-11-35-12-8-33)32-25(31-23)34-9-13-36-14-10-34/h1-6,15H,7-14,17H2,(H,28,29)/f/h28H
InChI_3D	1S/C26H26N8O3/c27-16-18-1-3-19(4-2-18)17-28-26-29-21-15-20(5-6-22(21)37-26)23-30-24(33-7-11-35-12-8-33)32-25(31-23)34-9-13-36-14-10-34/h1-6,15H,7-14,17H2,(H,28,29)
AuxInfo	1/1/N:2,3,5,6,4,7,18,19,20,21,22,23,24,25,8,1,26,9,11,10,12,13,14,15,16,17,27,34,28,29,30,31,32,33,36,37,35/E:(1,2)(3,4)(7,8,9,10)(11,12,13,14)(24,25)(30,31)(33,34)(35,36)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4d8;s5d6;s8;s7d12;s10;;;;;;;;s18;s19;s20;s21;s11;t1;s12d17;d14s15;s14d16;d15s16;s15s18s19;s16s20s21;s17s26;s13s17;s22s23;s24s25;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;/rC:6.7907,4.8416,0;6.7934,3.111,0;5.2908,3.9784,0;0,1.0058,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,1.5138,0;.868,-.4978,0;6.2908,3.9756,0;;5.2857,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-5.2008,.0054,0;-4.3311,1.5067,0;-.8787,-4.509,0;-2.6137,-4.5013,0;4.7857,1.3684,0;7.2907,5.7077,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-5.2052,1.0106,0;-1.7485,-5.0129,0;7.2934,3.1118,0;5.0414,4.4118,0;-.4337,1.2545,0;6.5421,1.8082,0;4.2882,3.1093,0;.868,2.0138,0;.8677,-.9978,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;
Duplicates	CHEMBL5190427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190427.sdf