CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15671 (12583)

Formula C₁₀H₁₄N₅O₄P

MW 299.23

InChIKey KDNSSKPZBDNJDF-YGRXQZGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.6741

PSA 146.19

MR 70.2135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.81263

PM7_Total_Energy_ev -3705.20116

PM7_Electronic_Energy_ev -25024.98512

PM7_Dipole_Debye 5.39891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 279.8

PM7_COSMO_Volue_cubic_ang 328.24

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.6515715999040537

OPENEYE_Name [1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methylphosphonic acid

SMILES c1c2c(nc(n1)N)n(cn2)CC3(CC3)OCP(=O)(O)O

Canonical_SMILES Nc1ncc2c(n1)n(cn2)CC1(CC1)OCP(=O)(O)O

InChI 1/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)/f/h16-17H,11H2

InChI_3D 1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)

AuxInfo 1/1/N:6,7,1,9,2,10,3,4,5,8,15,11,12,13,14,16,17,18,19,20/E:(1,2)(16,17,18)/F:6,7,1,9,2,10,3,4,5,8,15,11,12,13,14,17,18,16,19,20/E:(1,2)(16,17)/rA:34nCCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHH/rB:;d1;s3;;;s6;s6s7;s8;;s1d5;d2s3;d4s5;s2s4s9;s5;;;;s8s10;s10d16s17s18;s1;s2;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s17;s18;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;2.1348,-2.7774,0;4.6562,-4.1649,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;5.5082,-3.0361,0;5.785,-5.0169,0;6.637,-3.8881,0;3.6658,-4.3033,0;5.6466,-4.0265,0;0,.5,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.587,-3.6697,0;4.7254,-4.6601,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.2485,-5.2046,0;6.8246,-3.4247,0;

Duplicates DB15671

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15671.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15671.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15671.sdf

Formula	C₁₀H₁₄N₅O₄P
MW	299.23
InChIKey	KDNSSKPZBDNJDF-YGRXQZGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.6741
PSA	146.19
MR	70.2135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.81263
PM7_Total_Energy_ev	-3705.20116
PM7_Electronic_Energy_ev	-25024.98512
PM7_Dipole_Debye	5.39891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	279.8
PM7_COSMO_Volue_cubic_ang	328.24
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.6515715999040537
OPENEYE_Name	[1-[(2-aminopurin-9-yl)methyl]cyclopropoxy]methylphosphonic acid
SMILES	c1c2c(nc(n1)N)n(cn2)CC3(CC3)OCP(=O)(O)O
Canonical_SMILES	Nc1ncc2c(n1)n(cn2)CC1(CC1)OCP(=O)(O)O
InChI	1/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)/f/h16-17H,11H2
InChI_3D	1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)
AuxInfo	1/1/N:6,7,1,9,2,10,3,4,5,8,15,11,12,13,14,16,17,18,19,20/E:(1,2)(16,17,18)/F:6,7,1,9,2,10,3,4,5,8,15,11,12,13,14,17,18,16,19,20/E:(1,2)(16,17)/rA:34nCCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHH/rB:;d1;s3;;;s6;s6s7;s8;;s1d5;d2s3;d4s5;s2s4s9;s5;;;;s8s10;s10d16s17s18;s1;s2;s6;s6;s7;s7;s9;s9;s10;s10;s15;s15;s17;s18;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;2.1348,-2.7774,0;4.6562,-4.1649,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;5.5082,-3.0361,0;5.785,-5.0169,0;6.637,-3.8881,0;3.6658,-4.3033,0;5.6466,-4.0265,0;0,.5,0;2.9178,-1.0115,0;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;1.6592,-2.9319,0;2.6103,-2.6229,0;4.587,-3.6697,0;4.7254,-4.6601,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.2485,-5.2046,0;6.8246,-3.4247,0;
Duplicates	DB15671
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15671.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15671.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15671.sdf