CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08318 (7903)

Formula C₁₁H₁₃N₅O₂

MW 247.26

InChIKey LRQXUZUFSOQMGU-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.6562

PSA 109.17

MR 65.9478

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.28117

PM7_Total_Energy_ev -3047.05276

PM7_Electronic_Energy_ev -18672.68572

PM7_Dipole_Debye 2.79871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 276.96

PM7_COSMO_Volue_cubic_ang 278.27

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.239015992892048

OPENEYE_Name 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

SMILES c1ccc(cc1)OCCOc2nc(nc(n2)N)N

Canonical_SMILES Nc1nc(OCCOc2ccccc2)nc(n1)N

InChI 1/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)/f/h12-13H2

InChI_3D 1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,10,11,6,7,8,9,15,16,12,13,14,17,18/E:(2,3)(4,5)(9,10)(12,13)(15,16)/F:m/E:m/rA:31nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;d7s8;s7d9;d8s9;s7;s8;s6s10;s9s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s15;s15;s16;s16;/rC:5.2229,4.9949,0;5.2228,3.9949,0;4.3598,5.5,0;4.3508,3.4949,0;3.4877,5,0;3.4788,3.9949,0;;.8675,-1.5027,0;1.735,0,0;2.6084,2.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6113,3.4974,0;2.6025,.4974,0;5.6566,5.2437,0;5.6555,3.7443,0;4.362,6,0;4.3508,2.9949,0;3.0562,5.2525,0;2.1084,2.4989,0;3.1084,2.496,0;3.1054,1.496,0;2.1054,1.4989,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;

Duplicates DB08318

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08318.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08318.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08318.sdf

Formula	C₁₁H₁₃N₅O₂
MW	247.26
InChIKey	LRQXUZUFSOQMGU-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.6562
PSA	109.17
MR	65.9478
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.28117
PM7_Total_Energy_ev	-3047.05276
PM7_Electronic_Energy_ev	-18672.68572
PM7_Dipole_Debye	2.79871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	276.96
PM7_COSMO_Volue_cubic_ang	278.27
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.239015992892048
OPENEYE_Name	6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
SMILES	c1ccc(cc1)OCCOc2nc(nc(n2)N)N
Canonical_SMILES	Nc1nc(OCCOc2ccccc2)nc(n1)N
InChI	1/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)/f/h12-13H2
InChI_3D	1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,10,11,6,7,8,9,15,16,12,13,14,17,18/E:(2,3)(4,5)(9,10)(12,13)(15,16)/F:m/E:m/rA:31nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;d7s8;s7d9;d8s9;s7;s8;s6s10;s9s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s15;s15;s16;s16;/rC:5.2229,4.9949,0;5.2228,3.9949,0;4.3598,5.5,0;4.3508,3.4949,0;3.4877,5,0;3.4788,3.9949,0;;.8675,-1.5027,0;1.735,0,0;2.6084,2.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6113,3.4974,0;2.6025,.4974,0;5.6566,5.2437,0;5.6555,3.7443,0;4.362,6,0;4.3508,2.9949,0;3.0562,5.2525,0;2.1084,2.4989,0;3.1084,2.496,0;3.1054,1.496,0;2.1054,1.4989,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;
Duplicates	DB08318
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08318.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08318.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08318.sdf