CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07170 (6558)

Formula C₁₀H₁₂FN₅O₂

MW 253.24

InChIKey QKUCDAPGYBWICH-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 0.6076

PSA 99.08

MR 60.4012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.42782

PM7_Total_Energy_ev -3376.54441

PM7_Electronic_Energy_ev -21007.09042

PM7_Dipole_Debye 3.85237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 251.91

PM7_COSMO_Volue_cubic_ang 274.95

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.605654407489243

OPENEYE_Name (2~{S},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(fluoromethyl)tetrahydrofuran-3-ol

SMILES c1nc2c(c(n1)N)ncn2C3CC(C(O3)CF)O

Canonical_SMILES FC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,10,1,2,7,8,9,3,5,4,18,15,12,11,13,14,17,16/F:m/rA:30cCCCCCCCCCCNNNNNOOFHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s7;s10;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.3192,-6.5354,0;3.9074,-5.7267,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;

Duplicates DB07170

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07170.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07170.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07170.sdf

Formula	C₁₀H₁₂FN₅O₂
MW	253.24
InChIKey	QKUCDAPGYBWICH-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	0.6076
PSA	99.08
MR	60.4012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.42782
PM7_Total_Energy_ev	-3376.54441
PM7_Electronic_Energy_ev	-21007.09042
PM7_Dipole_Debye	3.85237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	251.91
PM7_COSMO_Volue_cubic_ang	274.95
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.605654407489243
OPENEYE_Name	(2~{S},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-(fluoromethyl)tetrahydrofuran-3-ol
SMILES	c1nc2c(c(n1)N)ncn2C3CC(C(O3)CF)O
Canonical_SMILES	FC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,10,1,2,7,8,9,3,5,4,18,15,12,11,13,14,17,16/F:m/rA:30cCCCCCCCCCCNNNNNOOFHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s7;s10;s1;s2;s6;s6;s7;s8;s9;s10;s10;s15;s15;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;3.6133,-6.131,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.3192,-6.5354,0;3.9074,-5.7267,0;-.433,1.25,0;.433,1.25,0;.2521,-6.4598,0;
Duplicates	DB07170
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07170.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07170.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07170.sdf