CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03093 (3373)

Formula C₁₄H₁₄FN₅O₂

MW 303.3

InChIKey MWHAHELTVGJGFJ-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.2634

PSA 98.94

MR 78.4831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.50329

PM7_Total_Energy_ev -3893.85029

PM7_Electronic_Energy_ev -26355.13197

PM7_Dipole_Debye 10.19994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 312.15

PM7_COSMO_Volue_cubic_ang 335.27

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.7213100311228153

OPENEYE_Name 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7~{H}-purin-6-amine

SMILES c1cc(c(cc1OC)Cc2nc3c([nH]2)c(nc(n3)F)N)OC

Canonical_SMILES COc1ccc(cc1Cc1nc2c([nH]1)c(N)nc(n2)F)OC

InChI 1/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)/f/h17H,16H2

InChI_3D 1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)

AuxInfo 1/1/N:12,13,1,2,3,14,4,6,7,10,5,9,8,11,22,19,18,15,17,16,20,21/F:m/rA:36nCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;;;;;s4s10;s8d10;s8d11;d9s11;s5s10;s9;s6s12;s7s13;s11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;s19;/rC:6.4229,-1.0023,0;5.923,-1.8744,0;4.9178,-.1393,0;4.4178,-1.0114,0;.868,-.5079,0;5.9178,-.1392,0;4.9179,-1.8833,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;5.9126,1.5928,0;4.9231,-3.6154,0;3.4178,-1.0114,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;6.4152,.7283,0;4.4205,-2.7508,0;-1.7333,-2.0149,0;6.9229,-1.0001,0;6.1755,-2.3059,0;4.6671,.2933,0;5.4803,1.3415,0;6.3449,1.8441,0;5.6613,2.0251,0;5.3553,-3.3641,0;4.4908,-3.8667,0;5.1744,-4.0476,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB03093

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03093.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03093.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03093.sdf

Formula	C₁₄H₁₄FN₅O₂
MW	303.3
InChIKey	MWHAHELTVGJGFJ-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.2634
PSA	98.94
MR	78.4831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.50329
PM7_Total_Energy_ev	-3893.85029
PM7_Electronic_Energy_ev	-26355.13197
PM7_Dipole_Debye	10.19994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	312.15
PM7_COSMO_Volue_cubic_ang	335.27
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.7213100311228153
OPENEYE_Name	8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7~{H}-purin-6-amine
SMILES	c1cc(c(cc1OC)Cc2nc3c([nH]2)c(nc(n3)F)N)OC
Canonical_SMILES	COc1ccc(cc1Cc1nc2c([nH]1)c(N)nc(n2)F)OC
InChI	1/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)/f/h17H,16H2
InChI_3D	1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
AuxInfo	1/1/N:12,13,1,2,3,14,4,6,7,10,5,9,8,11,22,19,18,15,17,16,20,21/F:m/rA:36nCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;;;;;s4s10;s8d10;s8d11;d9s11;s5s10;s9;s6s12;s7s13;s11;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;s19;/rC:6.4229,-1.0023,0;5.923,-1.8744,0;4.9178,-.1393,0;4.4178,-1.0114,0;.868,-.5079,0;5.9178,-.1392,0;4.9179,-1.8833,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;5.9126,1.5928,0;4.9231,-3.6154,0;3.4178,-1.0114,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;0,1,0;6.4152,.7283,0;4.4205,-2.7508,0;-1.7333,-2.0149,0;6.9229,-1.0001,0;6.1755,-2.3059,0;4.6671,.2933,0;5.4803,1.3415,0;6.3449,1.8441,0;5.6613,2.0251,0;5.3553,-3.3641,0;4.4908,-3.8667,0;5.1744,-4.0476,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB03093
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03093.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03093.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03093.sdf