CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02391_p0 (2655)

Formula C₁₀H₁₆N₆O₃

MW 268.28

InChIKey XYCDSKWPYZSIDU-HTDKUHCYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -1.3833

PSA 142.08

MR 68.1684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.76735

PM7_Total_Energy_ev -3446.24468

PM7_Electronic_Energy_ev -22543.97691

PM7_Dipole_Debye 4.49508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 285.97

PM7_COSMO_Volue_cubic_ang 305.62

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.505180928314163

OPENEYE_Name 2-amino-7-[2-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]ethyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CCNC(CO)CO)c(=O)[nH]c(n2)N

Canonical_SMILES OCC(NCCn1cnc2c1c(=O)[nH]c(n2)N)CO

InChI 1/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)/f/h15H,11H2

InChI_3D 1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)

AuxInfo 1/1/N:7,6,8,9,1,10,2,3,4,5,15,16,11,12,14,13,18,19,17/E:(3,4)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s8s9;d1s3;s3d5;s1s2s6;s4s5;s5;s7s10;d4;s8;s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;s15;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;2.4439,1.7052,0;3.5232,3.8423,0;3.939,1.886,0;3.7311,2.8641,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;2.7529,2.6562,0;0,1,0;3.3153,4.8204,0;4.1469,.9078,0;2.9178,-1.0115,0;2.6104,.5996,0;1.6593,.9087,0;2.9194,1.5507,0;1.9684,1.8597,0;4.0123,3.9462,0;3.0341,3.7383,0;3.4499,1.782,0;4.4281,1.9899,0;4.2202,2.9681,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.4184,3.0278,0;3.6869,5.155,0;3.7753,.5733,0;

Duplicates DB02391_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p0.sdf

Formula	C₁₀H₁₆N₆O₃
MW	268.28
InChIKey	XYCDSKWPYZSIDU-HTDKUHCYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-1.3833
PSA	142.08
MR	68.1684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.76735
PM7_Total_Energy_ev	-3446.24468
PM7_Electronic_Energy_ev	-22543.97691
PM7_Dipole_Debye	4.49508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	285.97
PM7_COSMO_Volue_cubic_ang	305.62
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.505180928314163
OPENEYE_Name	2-amino-7-[2-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]ethyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CCNC(CO)CO)c(=O)[nH]c(n2)N
Canonical_SMILES	OCC(NCCn1cnc2c1c(=O)[nH]c(n2)N)CO
InChI	1/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)/f/h15H,11H2
InChI_3D	1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
AuxInfo	1/1/N:7,6,8,9,1,10,2,3,4,5,15,16,11,12,14,13,18,19,17/E:(3,4)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;s8s9;d1s3;s3d5;s1s2s6;s4s5;s5;s7s10;d4;s8;s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;s15;s16;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1349,.7541,0;2.4439,1.7052,0;3.5232,3.8423,0;3.939,1.886,0;3.7311,2.8641,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;2.7529,2.6562,0;0,1,0;3.3153,4.8204,0;4.1469,.9078,0;2.9178,-1.0115,0;2.6104,.5996,0;1.6593,.9087,0;2.9194,1.5507,0;1.9684,1.8597,0;4.0123,3.9462,0;3.0341,3.7383,0;3.4499,1.782,0;4.4281,1.9899,0;4.2202,2.9681,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.4184,3.0278,0;3.6869,5.155,0;3.7753,.5733,0;
Duplicates	DB02391_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p0.sdf