CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04054 (4352)

Formula C₁₈H₂₂FN₅O₂

MW 359.4

InChIKey PASRTKOWXJDFFV-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

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 3.5

logP 3.5369

PSA 88.08

MR 97.8054

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.2427

PM7_Total_Energy_ev -4494.00234

PM7_Electronic_Energy_ev -35548.37366

PM7_Dipole_Debye 4.96094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 372.29

PM7_COSMO_Volue_cubic_ang 427.74

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.5261749082007343

OPENEYE_Name 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-purin-6-amine

SMILES c1cc(c(cc1OC)Cc2nc3c(n2CCCC)nc(nc3N)F)OC

Canonical_SMILES CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N

InChI 1/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)/f/h20H2

InChI_3D 1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

AuxInfo 1/1/N:12,13,14,16,17,1,2,18,3,15,4,6,7,10,5,9,8,11,26,23,19,21,20,22,24,25/F:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;;;;;;s4s10;s12;s16;s17;s5d10;s8d11;d9s11;s8s10s18;s9;s6s13;s7s14;s11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:6.4229,-1.0202,0;5.9229,-.1482,0;4.9179,-1.8834,0;4.4178,-1.0114,0;.868,-.5079,0;5.9179,-1.8834,0;4.9178,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.0617,-5.6306,0;5.9129,-3.6154,0;4.9228,1.5926,0;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;6.4154,-2.7508,0;4.4203,.7281,0;-1.7333,-2.0149,0;6.9229,-1.0224,0;6.1754,.2833,0;4.6673,-2.316,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;5.4806,-3.3641,0;6.3452,-3.8666,0;5.6616,-4.0477,0;5.355,1.3414,0;4.4905,1.8439,0;5.174,2.0249,0;3.4178,-.5114,0;3.4178,-1.5114,0;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 DB04054

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04054.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04054.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04054.sdf

Formula	C₁₈H₂₂FN₅O₂
MW	359.4
InChIKey	PASRTKOWXJDFFV-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
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	3.5
logP	3.5369
PSA	88.08
MR	97.8054
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.2427
PM7_Total_Energy_ev	-4494.00234
PM7_Electronic_Energy_ev	-35548.37366
PM7_Dipole_Debye	4.96094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	372.29
PM7_COSMO_Volue_cubic_ang	427.74
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.5261749082007343
OPENEYE_Name	9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-purin-6-amine
SMILES	c1cc(c(cc1OC)Cc2nc3c(n2CCCC)nc(nc3N)F)OC
Canonical_SMILES	CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
InChI	1/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)/f/h20H2
InChI_3D	1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
AuxInfo	1/1/N:12,13,14,16,17,1,2,18,3,15,4,6,7,10,5,9,8,11,26,23,19,21,20,22,24,25/F:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;;;;;;s4s10;s12;s16;s17;s5d10;s8d11;d9s11;s8s10s18;s9;s6s13;s7s14;s11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:6.4229,-1.0202,0;5.9229,-.1482,0;4.9179,-1.8834,0;4.4178,-1.0114,0;.868,-.5079,0;5.9179,-1.8834,0;4.9178,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.0617,-5.6306,0;5.9129,-3.6154,0;4.9228,1.5926,0;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;6.4154,-2.7508,0;4.4203,.7281,0;-1.7333,-2.0149,0;6.9229,-1.0224,0;6.1754,.2833,0;4.6673,-2.316,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;5.4806,-3.3641,0;6.3452,-3.8666,0;5.6616,-4.0477,0;5.355,1.3414,0;4.4905,1.8439,0;5.174,2.0249,0;3.4178,-.5114,0;3.4178,-1.5114,0;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	DB04054
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04054.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04054.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04054.sdf