CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03137 (3414)

Formula C₁₉H₂₀FN₅O₂

MW 369.4

InChIKey RMOYVWKKOKERSW-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

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 3.09

logP 3.1502

PSA 88.08

MR 100.774

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.06608

PM7_Total_Energy_ev -4587.96202

PM7_Electronic_Energy_ev -36924.90748

PM7_Dipole_Debye 4.85848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 364.53

PM7_COSMO_Volue_cubic_ang 444.76

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.50940066063127

OPENEYE_Name 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine

SMILES C#CCCCn1c2c(c(nc(n2)F)N)nc1Cc3cc(ccc3OC)OC

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

InChI 1/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)/f/h21H2

InChI_3D 1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)

AuxInfo 1/1/N:1,14,15,2,16,18,3,4,19,5,17,6,8,9,12,7,11,10,13,27,24,20,22,21,23,25,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;;s3d5;s4d6;d7;s7;;;;;s2;s6s12;s16;s18;s7d12;s10d13;d11s13;s10s12s19;s11;s8s14;s9s15;s13;s1;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:3.3707,-6.5817,0;3.0617,-5.6306,0;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;5.9129,-3.6154,0;4.9228,1.5926,0;2.7527,-4.6795,0;3.4178,-1.0114,0;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;3.5251,-7.0572,0;6.9229,-1.0224,0;6.1754,.2833,0;4.6673,-2.316,0;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;2.2772,-4.834,0;3.2282,-4.525,0;3.4178,-.5114,0;3.4178,-1.5114,0;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 DB03137

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03137.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03137.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03137.sdf

Formula	C₁₉H₂₀FN₅O₂
MW	369.4
InChIKey	RMOYVWKKOKERSW-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
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	3.09
logP	3.1502
PSA	88.08
MR	100.774
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.06608
PM7_Total_Energy_ev	-4587.96202
PM7_Electronic_Energy_ev	-36924.90748
PM7_Dipole_Debye	4.85848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	364.53
PM7_COSMO_Volue_cubic_ang	444.76
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.50940066063127
OPENEYE_Name	8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine
SMILES	C#CCCCn1c2c(c(nc(n2)F)N)nc1Cc3cc(ccc3OC)OC
Canonical_SMILES	C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N
InChI	1/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)/f/h21H2
InChI_3D	1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
AuxInfo	1/1/N:1,14,15,2,16,18,3,4,19,5,17,6,8,9,12,7,11,10,13,27,24,20,22,21,23,25,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;;s3d5;s4d6;d7;s7;;;;;s2;s6s12;s16;s18;s7d12;s10d13;d11s13;s10s12s19;s11;s8s14;s9s15;s13;s1;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:3.3707,-6.5817,0;3.0617,-5.6306,0;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;5.9129,-3.6154,0;4.9228,1.5926,0;2.7527,-4.6795,0;3.4178,-1.0114,0;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;3.5251,-7.0572,0;6.9229,-1.0224,0;6.1754,.2833,0;4.6673,-2.316,0;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;2.2772,-4.834,0;3.2282,-4.525,0;3.4178,-.5114,0;3.4178,-1.5114,0;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	DB03137
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03137.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03137.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03137.sdf