CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08312 (7896)

Formula C₁₁H₁₇N₅O₂

MW 251.29

InChIKey DGWXOLHKVGDQLN-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

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 1.77

logP 3.1604

PSA 116.48

MR 69.5158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.37107

PM7_Total_Energy_ev -3100.54992

PM7_Electronic_Energy_ev -20570.97109

PM7_Dipole_Debye 3.83836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 277.94

PM7_COSMO_Volue_cubic_ang 294.92

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 3.075649587020649

OPENEYE_Name 6-(cyclohexylmethoxy)-5-nitroso-pyrimidine-2,4-diamine

SMILES c1(c(nc(nc1OCC2CCCCC2)N)N)N=O

Canonical_SMILES O=Nc1c(OCC2CCCCC2)nc(nc1N)N

InChI 1/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)/f/h12-13H2

InChI_3D 1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)

AuxInfo 1/1/N:5,6,7,8,9,11,10,1,2,3,4,15,16,12,13,14,17,18/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;s10;s2d4;d3s4;s1;s2;s4;d14;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s15;s15;s16;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;3.2529,1.8757,0;-.864,-1.5012,0;.8674,-1.4976,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB08312

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08312.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08312.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08312.sdf

Formula	C₁₁H₁₇N₅O₂
MW	251.29
InChIKey	DGWXOLHKVGDQLN-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
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	1.77
logP	3.1604
PSA	116.48
MR	69.5158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.37107
PM7_Total_Energy_ev	-3100.54992
PM7_Electronic_Energy_ev	-20570.97109
PM7_Dipole_Debye	3.83836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	277.94
PM7_COSMO_Volue_cubic_ang	294.92
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	3.075649587020649
OPENEYE_Name	6-(cyclohexylmethoxy)-5-nitroso-pyrimidine-2,4-diamine
SMILES	c1(c(nc(nc1OCC2CCCCC2)N)N)N=O
Canonical_SMILES	O=Nc1c(OCC2CCCCC2)nc(nc1N)N
InChI	1/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)/f/h12-13H2
InChI_3D	1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
AuxInfo	1/1/N:5,6,7,8,9,11,10,1,2,3,4,15,16,12,13,14,17,18/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;s10;s2d4;d3s4;s1;s2;s4;d14;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s15;s15;s16;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;3.2529,1.8757,0;-.864,-1.5012,0;.8674,-1.4976,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB08312
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08312.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08312.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08312.sdf