CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13109 (10877)

Formula C₂₅H₂₈N₈O₃

MW 488.55

InChIKey WXUUCRLKXQMWRY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.97

logP 3.0578

PSA 117.63

MR 140.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.2016

PM7_Total_Energy_ev -5822.81568

PM7_Electronic_Energy_ev -52800.62506

PM7_Dipole_Debye 4.88789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 484.7

PM7_COSMO_Volue_cubic_ang 562.24

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.8877526076409947

OPENEYE_Name 1-[4-[4-morpholino-6-[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-(4-pyridyl)urea

SMILES c1cc(ccc1c2nc(nc(n2)N3C4CCC3COC4)N5CCOCC5)NC(=O)Nc6ccncc6

Canonical_SMILES O=C(Nc1ccncc1)Nc1ccc(cc1)c1nc(nc(n1)N1[C@@H]2COC[C@H]1CC2)N1CCOCC1

InChI 1/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/f/h27-28H

InChI_3D 1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21+

AuxInfo 1/1/N:1,2,3,4,16,17,5,6,7,8,18,19,20,21,22,23,9,10,11,24,25,12,13,14,15,26,32,33,27,28,29,30,31,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s9;;;;;s16;;;s18;s19;;;s16s22;s17s23;s7d8;d12s13;s12d14;d13s14;s13s18s19;s14s24s25;s10s15;s11s15;d15;s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s32;s33;/rC:3.7974,-1.9258,0;2.2726,-2.7537,0;4.277,-2.8092,0;2.7522,-3.6371,0;4.1459,-8.0097,0;2.6666,-7.1032,0;3.6207,-8.8668,0;2.1413,-7.9602,0;2.7976,-1.9026,0;3.7569,-3.6693,0;3.6662,-7.1323,0;2.3204,-1.0237,0;2.3711,.7106,0;.8438,-.1128,0;3.7115,-5.4008,0;-2.4554,-.4956,0;-2.4504,.51,0;2.419,2.4406,0;3.8956,1.5297,0;2.9467,3.2961,0;4.4233,2.3852,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;2.6157,-8.8464,0;2.8482,-.1682,0;1.3156,-1.0004,0;1.3715,.7427,0;2.8961,1.5617,0;-.9053,-.0567,0;4.234,-4.5482,0;4.1887,-6.2796,0;2.7119,-5.3746,0;3.9516,3.2728,0;;4.058,-1.4992,0;1.7728,-2.7399,0;4.7769,-2.8209,0;2.4897,-4.0626,0;4.6457,-8.0221,0;2.4286,-6.6634,0;3.8605,-9.3055,0;1.6415,-7.9457,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;2.0273,2.1297,0;2.0451,2.7727,0;4.3601,1.3446,0;3.7935,1.0402,0;2.4817,3.4798,0;3.0459,3.7862,0;4.8168,2.6938,0;4.7962,2.0521,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5965,1.3633,0;4.7338,-4.5613,0;4.6885,-6.2927,0;

Duplicates DB13109

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13109.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13109.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13109.sdf

Formula	C₂₅H₂₈N₈O₃
MW	488.55
InChIKey	WXUUCRLKXQMWRY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.97
logP	3.0578
PSA	117.63
MR	140.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.2016
PM7_Total_Energy_ev	-5822.81568
PM7_Electronic_Energy_ev	-52800.62506
PM7_Dipole_Debye	4.88789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	484.7
PM7_COSMO_Volue_cubic_ang	562.24
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.8877526076409947
OPENEYE_Name	1-[4-[4-morpholino-6-[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]phenyl]-3-(4-pyridyl)urea
SMILES	c1cc(ccc1c2nc(nc(n2)N3C4CCC3COC4)N5CCOCC5)NC(=O)Nc6ccncc6
Canonical_SMILES	O=C(Nc1ccncc1)Nc1ccc(cc1)c1nc(nc(n1)N1[C@@H]2COC[C@H]1CC2)N1CCOCC1
InChI	1/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/f/h27-28H
InChI_3D	1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21+
AuxInfo	1/1/N:1,2,3,4,16,17,5,6,7,8,18,19,20,21,22,23,9,10,11,24,25,12,13,14,15,26,32,33,27,28,29,30,31,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s9;;;;;s16;;;s18;s19;;;s16s22;s17s23;s7d8;d12s13;s12d14;d13s14;s13s18s19;s14s24s25;s10s15;s11s15;d15;s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s32;s33;/rC:3.7974,-1.9258,0;2.2726,-2.7537,0;4.277,-2.8092,0;2.7522,-3.6371,0;4.1459,-8.0097,0;2.6666,-7.1032,0;3.6207,-8.8668,0;2.1413,-7.9602,0;2.7976,-1.9026,0;3.7569,-3.6693,0;3.6662,-7.1323,0;2.3204,-1.0237,0;2.3711,.7106,0;.8438,-.1128,0;3.7115,-5.4008,0;-2.4554,-.4956,0;-2.4504,.51,0;2.419,2.4406,0;3.8956,1.5297,0;2.9467,3.2961,0;4.4233,2.3852,0;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;2.6157,-8.8464,0;2.8482,-.1682,0;1.3156,-1.0004,0;1.3715,.7427,0;2.8961,1.5617,0;-.9053,-.0567,0;4.234,-4.5482,0;4.1887,-6.2796,0;2.7119,-5.3746,0;3.9516,3.2728,0;;4.058,-1.4992,0;1.7728,-2.7399,0;4.7769,-2.8209,0;2.4897,-4.0626,0;4.6457,-8.0221,0;2.4286,-6.6634,0;3.8605,-9.3055,0;1.6415,-7.9457,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;2.0273,2.1297,0;2.0451,2.7727,0;4.3601,1.3446,0;3.7935,1.0402,0;2.4817,3.4798,0;3.0459,3.7862,0;4.8168,2.6938,0;4.7962,2.0521,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-1.598,-1.3574,0;-1.5965,1.3633,0;4.7338,-4.5613,0;4.6885,-6.2927,0;
Duplicates	DB13109
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13109.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13109.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13109.sdf