CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02391_p7 (2656)

Formula C₁₀H₁₇N₆O₃

MW 269.28

InChIKey XYCDSKWPYZSIDU-GKKNTLNLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -2.8004

PSA 146.66

MR 69.4261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.31771

PM7_Total_Energy_ev -3453.61169

PM7_Electronic_Energy_ev -23856.02678

PM7_Dipole_Debye 8.11976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.094

PM7_LUMO_Energy_ev -3.719

PM7_COSMO_Area_square_ang 275.65

PM7_COSMO_Volue_cubic_ang 304.31

PM7_Electron_Affinity_ev 3.719

PM7_Ionization_Energy_ev 12.094

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -7.9065

PM7_Electronigativity_ev 7.9065

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 7.464208029850746

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

SMILES c1nc2c(n1CC[NH2+]C(CO)CO)c(=O)[nH]c(n2)N

Canonical_SMILES OCC([NH2+]CCn1cnc2c1c(=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)/p+1/fC10H17N6O3/h12,15H,11H2/q+1

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)/p+1

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:36nCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHH/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;s16;/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;4.013,3.2982,0;2.111,3.9163,0;3.062,3.6073,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;2.753,2.6562,0;0,1,0;4.9641,2.9892,0;1.1599,4.2254,0;2.9178,-1.0115,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;4.1676,3.7738,0;3.8585,2.8227,0;1.9564,3.4408,0;2.2655,4.3919,0;3.2165,4.0828,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.2774,2.8108,0;5.3357,3.3237,0;.7883,3.8908,0;3.2285,2.5017,0;

Duplicates DB02391_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p7.sdf

Formula	C₁₀H₁₇N₆O₃
MW	269.28
InChIKey	XYCDSKWPYZSIDU-GKKNTLNLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-2.8004
PSA	146.66
MR	69.4261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.31771
PM7_Total_Energy_ev	-3453.61169
PM7_Electronic_Energy_ev	-23856.02678
PM7_Dipole_Debye	8.11976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.094
PM7_LUMO_Energy_ev	-3.719
PM7_COSMO_Area_square_ang	275.65
PM7_COSMO_Volue_cubic_ang	304.31
PM7_Electron_Affinity_ev	3.719
PM7_Ionization_Energy_ev	12.094
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-7.9065
PM7_Electronigativity_ev	7.9065
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	7.464208029850746
OPENEYE_Name	2-(2-amino-6-oxo-1~{H}-purin-7-yl)ethyl-[2-hydroxy-1-(hydroxymethyl)ethyl]ammonium
SMILES	c1nc2c(n1CC[NH2+]C(CO)CO)c(=O)[nH]c(n2)N
Canonical_SMILES	OCC([NH2+]CCn1cnc2c1c(=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)/p+1/fC10H17N6O3/h12,15H,11H2/q+1
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)/p+1
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:36nCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHH/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;s16;/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;4.013,3.2982,0;2.111,3.9163,0;3.062,3.6073,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;2.753,2.6562,0;0,1,0;4.9641,2.9892,0;1.1599,4.2254,0;2.9178,-1.0115,0;2.6104,.5996,0;1.6593,.9087,0;1.9684,1.8597,0;2.9194,1.5507,0;4.1676,3.7738,0;3.8585,2.8227,0;1.9564,3.4408,0;2.2655,4.3919,0;3.2165,4.0828,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.2774,2.8108,0;5.3357,3.3237,0;.7883,3.8908,0;3.2285,2.5017,0;
Duplicates	DB02391_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02391_p7.sdf