CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04254 (4565)

Formula C₁₇H₁₈FN₅O₂

MW 343.36

InChIKey ARWHTQLGMWHTAZ-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.2484

PSA 88.08

MR 90.8844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.42387

PM7_Total_Energy_ev -4316.84202

PM7_Electronic_Energy_ev -32731.79626

PM7_Dipole_Debye 4.78368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 333.93

PM7_COSMO_Volue_cubic_ang 396.72

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.7040985063171568

OPENEYE_Name 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-purin-6-amine

SMILES c1cc2c(cc1Cc3nc4c(n3CCCC)nc(nc4N)F)OCO2

Canonical_SMILES CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1nc(F)nc2N

InChI 1/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)/f/h19H2

InChI_3D 1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)

AuxInfo 1/1/N:13,15,16,1,2,17,3,14,12,4,6,7,10,5,9,8,11,25,22,18,20,19,21,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s2;s3d6;d5;s5;;;;;s4s10;s13;s15;s16;s5d10;s8d11;d9s11;s8s10s17;s9;s6s12;s7s12;s11;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;/rC:4.9219,-.141,0;5.9275,-.1365,0;4.9194,-1.8773,0;4.4178,-1.0114,0;.868,-.5079,0;6.4241,-1.011,0;5.9194,-1.8825,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;7.5129,-2.2235,0;3.0617,-5.6306,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;7.4088,-1.2219,0;6.5922,-2.6319,0;-1.7333,-2.0149,0;4.6712,.2916,0;6.1781,.2962,0;4.6686,-2.3098,0;8.0021,-2.1202,0;7.6667,-2.6993,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB04254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04254.sdf

Formula	C₁₇H₁₈FN₅O₂
MW	343.36
InChIKey	ARWHTQLGMWHTAZ-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.2484
PSA	88.08
MR	90.8844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.42387
PM7_Total_Energy_ev	-4316.84202
PM7_Electronic_Energy_ev	-32731.79626
PM7_Dipole_Debye	4.78368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	333.93
PM7_COSMO_Volue_cubic_ang	396.72
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.7040985063171568
OPENEYE_Name	8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-purin-6-amine
SMILES	c1cc2c(cc1Cc3nc4c(n3CCCC)nc(nc4N)F)OCO2
Canonical_SMILES	CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1nc(F)nc2N
InChI	1/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)/f/h19H2
InChI_3D	1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
AuxInfo	1/1/N:13,15,16,1,2,17,3,14,12,4,6,7,10,5,9,8,11,25,22,18,20,19,21,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s2;s3d6;d5;s5;;;;;s4s10;s13;s15;s16;s5d10;s8d11;d9s11;s8s10s17;s9;s6s12;s7s12;s11;s1;s2;s3;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;s22;/rC:4.9219,-.141,0;5.9275,-.1365,0;4.9194,-1.8773,0;4.4178,-1.0114,0;.868,-.5079,0;6.4241,-1.011,0;5.9194,-1.8825,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;7.5129,-2.2235,0;3.0617,-5.6306,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;7.4088,-1.2219,0;6.5922,-2.6319,0;-1.7333,-2.0149,0;4.6712,.2916,0;6.1781,.2962,0;4.6686,-2.3098,0;8.0021,-2.1202,0;7.6667,-2.6993,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB04254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04254.sdf