CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02222 (2478)

Formula C₉H₁₃N₆O₄P

MW 300.21

InChIKey LWEKFDHXJHJYGB-OLUGEYLWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 0.6934

PSA 172.21

MR 71.8869

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.26591

PM7_Total_Energy_ev -3755.60097

PM7_Electronic_Energy_ev -24367.85348

PM7_Dipole_Debye 29.21709

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.286

PM7_LUMO_Energy_ev 4.599

PM7_COSMO_Area_square_ang 280.21

PM7_COSMO_Volue_cubic_ang 315.05

PM7_Electron_Affinity_ev -4.599

PM7_Ionization_Energy_ev -0.286

PM7_Energy_Gap_ev 4.313

PM7_Global_Hardness_ev 2.1565

PM7_Global_Softness_ev 0.46371435195919314

PM7_Chemical_Potential_ev 2.4425

PM7_Electronigativity_ev -2.4425

PM7_Back_Donation_Energy_ev -0.539125

PM7_Electrophilicity_ev 1.3832149895664272

OPENEYE_Name 9-[(2~{S})-2-(phosphonatomethoxy)propyl]purine-2,6-diamine

SMILES c1nc2c(n1CC(C)OCP(=O)([O-])[O-])nc(nc2N)N

Canonical_SMILES Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)(O)O)C

InChI 1/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/fC9H13N6O4P/h10-11H2/q-2

InChI_3D 1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/t5-/m0/s1

AuxInfo 1/1/N:6,7,1,8,9,2,4,3,5,14,15,10,12,11,13,16,17,18,19,20/E:(16,17,18)/F:m/E:m/rA:33cCCCCCCCCCNNNNNNO-O-OOPHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6s7;d1s2;s3d5;d4s5;s1s3s7;s4;s5;;;;s8s9;s8s16s17d18;s1;s6;s6;s6;s7;s7;s8;s8;s9;s14;s14;s15;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7527,-4.6795,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.6059,-3.7526,0;4.988,-1.8505,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;2.9178,-1.0115,0;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;4.5004,-3.586,0;4.1914,-2.635,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB02222

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02222.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02222.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02222.sdf

Formula	C₉H₁₃N₆O₄P
MW	300.21
InChIKey	LWEKFDHXJHJYGB-OLUGEYLWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	0.6934
PSA	172.21
MR	71.8869
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.26591
PM7_Total_Energy_ev	-3755.60097
PM7_Electronic_Energy_ev	-24367.85348
PM7_Dipole_Debye	29.21709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.286
PM7_LUMO_Energy_ev	4.599
PM7_COSMO_Area_square_ang	280.21
PM7_COSMO_Volue_cubic_ang	315.05
PM7_Electron_Affinity_ev	-4.599
PM7_Ionization_Energy_ev	-0.286
PM7_Energy_Gap_ev	4.313
PM7_Global_Hardness_ev	2.1565
PM7_Global_Softness_ev	0.46371435195919314
PM7_Chemical_Potential_ev	2.4425
PM7_Electronigativity_ev	-2.4425
PM7_Back_Donation_Energy_ev	-0.539125
PM7_Electrophilicity_ev	1.3832149895664272
OPENEYE_Name	9-[(2~{S})-2-(phosphonatomethoxy)propyl]purine-2,6-diamine
SMILES	c1nc2c(n1CC(C)OCP(=O)([O-])[O-])nc(nc2N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)(O)O)C
InChI	1/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/fC9H13N6O4P/h10-11H2/q-2
InChI_3D	1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/t5-/m0/s1
AuxInfo	1/1/N:6,7,1,8,9,2,4,3,5,14,15,10,12,11,13,16,17,18,19,20/E:(16,17,18)/F:m/E:m/rA:33cCCCCCCCCCNNNNNNO-O-OOPHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6s7;d1s2;s3d5;d4s5;s1s3s7;s4;s5;;;;s8s9;s8s16s17d18;s1;s6;s6;s6;s7;s7;s8;s8;s9;s14;s14;s15;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7527,-4.6795,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.6059,-3.7526,0;4.988,-1.8505,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;2.9178,-1.0115,0;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;4.5004,-3.586,0;4.1914,-2.635,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB02222
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02222.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02222.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02222.sdf