CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04260 (4573)

Formula C₁₀H₁₄F₂N₅O₄P

MW 337.23

InChIKey JANQQPWTLXUSCD-MUMOJEIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.2238

PSA 156.93

MR 74.1702

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.34218

PM7_Total_Energy_ev -4639.07919

PM7_Electronic_Energy_ev -30213.6053

PM7_Dipole_Debye 6.31916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 300.83

PM7_COSMO_Volue_cubic_ang 353.09

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.291547378104876

OPENEYE_Name [5-(2-amino-6-oxo-1~{H}-purin-9-yl)-1,1-difluoro-pentyl]phosphonic acid

SMILES c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2

InChI 1/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)/f/h16,19-20H,13H2

InChI_3D 1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,20,21,15,11,12,14,13,16,17,18,19,22/E:(11,12)(19,20,21)/F:6,7,8,9,1,2,3,4,5,10,20,21,15,11,12,14,13,16,18,19,17,22/E:(11,12)(19,20)/rA:36nCCCCCCCCCCNNNNNOOOOFFPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;;;;s10;s10;s10d17s18s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;2.1348,-2.7774,0;3.3707,-6.5817,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;4.6307,-7.2238,0;2.7286,-7.8417,0;3.9886,-8.4838,0;4.3217,-6.2727,0;2.4196,-6.8906,0;3.6796,-7.5327,0;2.9178,-1.0115,0;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.6246,-8.3308,0;4.4777,-8.5878,0;

Duplicates DB04260

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04260.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04260.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04260.sdf

Formula	C₁₀H₁₄F₂N₅O₄P
MW	337.23
InChIKey	JANQQPWTLXUSCD-MUMOJEIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.2238
PSA	156.93
MR	74.1702
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.34218
PM7_Total_Energy_ev	-4639.07919
PM7_Electronic_Energy_ev	-30213.6053
PM7_Dipole_Debye	6.31916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	300.83
PM7_COSMO_Volue_cubic_ang	353.09
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.291547378104876
OPENEYE_Name	[5-(2-amino-6-oxo-1~{H}-purin-9-yl)-1,1-difluoro-pentyl]phosphonic acid
SMILES	c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2
InChI	1/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)/f/h16,19-20H,13H2
InChI_3D	1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,20,21,15,11,12,14,13,16,17,18,19,22/E:(11,12)(19,20,21)/F:6,7,8,9,1,2,3,4,5,10,20,21,15,11,12,14,13,16,18,19,17,22/E:(11,12)(19,20)/rA:36nCCCCCCCCCCNNNNNOOOOFFPHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s1s3s9;s4s5;s5;d4;;;;s10;s10;s10d17s18s19;s1;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s15;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7527,-4.6795,0;2.4437,-3.7284,0;3.0617,-5.6306,0;2.1348,-2.7774,0;3.3707,-6.5817,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;4.6307,-7.2238,0;2.7286,-7.8417,0;3.9886,-8.4838,0;4.3217,-6.2727,0;2.4196,-6.8906,0;3.6796,-7.5327,0;2.9178,-1.0115,0;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.5372,-5.4761,0;2.5861,-5.7851,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.6246,-8.3308,0;4.4777,-8.5878,0;
Duplicates	DB04260
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04260.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04260.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04260.sdf