CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12986 (10753)

Formula C₁₇H₂₂N₈O

MW 354.41

InChIKey QYBGBLQCOOISAR-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.2376

PSA 107.87

MR 102.322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.76125

PM7_Total_Energy_ev -4168.82494

PM7_Electronic_Energy_ev -34515.02948

PM7_Dipole_Debye 3.92828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 365.11

PM7_COSMO_Volue_cubic_ang 415.95

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 2.8254854971458916

OPENEYE_Name 5-(9-isopropyl-8-methyl-2-morpholino-purin-6-yl)pyrimidin-2-amine

SMILES c1c(cnc(n1)N)c2c3c(nc(n2)N4CCOCC4)n(c(n3)C)C(C)C

Canonical_SMILES Nc1ncc(cn1)c1nc(nc2c1nc(n2C(C)C)C)N1CCOCC1

InChI 1/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)

AuxInfo 1/1/N:15,16,14,10,11,12,13,1,2,17,7,3,5,4,6,9,8,25,18,19,20,21,22,24,23,26/E:(1,2)(4,5)(6,7)(8,9)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s3d4;s4;;;;;;s10;s11;s7;;;s15s16;s1d9;d2s9;s4d7;s5d8;d6s8;s6s7s17;s8s10s11;s9;s12s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s25;s25;/rC:-.8697,1.5038,0;.8653,1.5012,0;0,1,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;-.0003,3.0049,0;-1.729,-3.0149,0;-2.5986,-1.5136,0;-2.5988,-3.5188,0;-3.4684,-2.0174,0;4.1678,-1.0114,0;2.4437,-3.7284,0;3.0858,-2.4684,0;2.1348,-2.7774,0;-.8742,2.5087,0;.8695,2.5012,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.004,4.0049,0;-3.473,-3.0226,0;-1.3024,1.2531,0;1.298,1.2506,0;-1.2369,-2.9265,0;-1.5569,-3.4844,0;-2.9202,-1.1307,0;-2.277,-1.1307,0;-2.2762,-3.9007,0;-2.9182,-3.9035,0;-3.9611,-2.103,0;-3.6392,-1.5475,0;4.1678,-1.5114,0;4.1678,-.5114,0;4.6678,-1.0114,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.9314,-1.9929,0;1.6592,-2.9319,0;-.4279,4.2568,0;.4381,4.2531,0;

Duplicates DB12986

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12986.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12986.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12986.sdf

Formula	C₁₇H₂₂N₈O
MW	354.41
InChIKey	QYBGBLQCOOISAR-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.2376
PSA	107.87
MR	102.322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.76125
PM7_Total_Energy_ev	-4168.82494
PM7_Electronic_Energy_ev	-34515.02948
PM7_Dipole_Debye	3.92828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	365.11
PM7_COSMO_Volue_cubic_ang	415.95
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	2.8254854971458916
OPENEYE_Name	5-(9-isopropyl-8-methyl-2-morpholino-purin-6-yl)pyrimidin-2-amine
SMILES	c1c(cnc(n1)N)c2c3c(nc(n2)N4CCOCC4)n(c(n3)C)C(C)C
Canonical_SMILES	Nc1ncc(cn1)c1nc(nc2c1nc(n2C(C)C)C)N1CCOCC1
InChI	1/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
AuxInfo	1/1/N:15,16,14,10,11,12,13,1,2,17,7,3,5,4,6,9,8,25,18,19,20,21,22,24,23,26/E:(1,2)(4,5)(6,7)(8,9)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s3d4;s4;;;;;;s10;s11;s7;;;s15s16;s1d9;d2s9;s4d7;s5d8;d6s8;s6s7s17;s8s10s11;s9;s12s13;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s25;s25;/rC:-.8697,1.5038,0;.8653,1.5012,0;0,1,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;-.0003,3.0049,0;-1.729,-3.0149,0;-2.5986,-1.5136,0;-2.5988,-3.5188,0;-3.4684,-2.0174,0;4.1678,-1.0114,0;2.4437,-3.7284,0;3.0858,-2.4684,0;2.1348,-2.7774,0;-.8742,2.5087,0;.8695,2.5012,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.004,4.0049,0;-3.473,-3.0226,0;-1.3024,1.2531,0;1.298,1.2506,0;-1.2369,-2.9265,0;-1.5569,-3.4844,0;-2.9202,-1.1307,0;-2.277,-1.1307,0;-2.2762,-3.9007,0;-2.9182,-3.9035,0;-3.9611,-2.103,0;-3.6392,-1.5475,0;4.1678,-1.5114,0;4.1678,-.5114,0;4.6678,-1.0114,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5982,-4.204,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.9314,-1.9929,0;1.6592,-2.9319,0;-.4279,4.2568,0;.4381,4.2531,0;
Duplicates	DB12986
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12986.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12986.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12986.sdf