CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16228 (12928)

Formula C₁₈H₂₂FN₉O₂

MW 415.43

InChIKey JYIUNVOCEFIUIU-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.03

logP 1.2068

PSA 115.02

MR 111.309

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.29746

PM7_Total_Energy_ev -5236.51528

PM7_Electronic_Energy_ev -43272.06168

PM7_Dipole_Debye 5.27978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.723

PM7_LUMO_Energy_ev -0.31

PM7_COSMO_Area_square_ang 420

PM7_COSMO_Volue_cubic_ang 472.58

PM7_Electron_Affinity_ev 0.31

PM7_Ionization_Energy_ev 7.723

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -4.0165

PM7_Electronigativity_ev 4.0165

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 2.17621371239714

OPENEYE_Name ~{N}-[(3~{R},4~{R})-4-fluoro-1-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-methyl-purin-2-yl]pyrrolidin-3-yl]prop-2-enamide

SMILES c1c(c(nn1C)OC)Nc2c3c(nc(n2)N4CC(C(C4)F)NC(=O)C=C)n(cn3)C

Canonical_SMILES C=CC(=O)N[C@@H]1CN(C[C@H]1F)c1nc(Nc2cn(nc2OC)C)c2c(n1)n(C)cn2

InChI 1/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/f/h21-22H

InChI_3D 1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1

AuxInfo 1/1/N:9,17,16,18,10,13,1,12,2,15,14,4,11,3,6,5,7,8,30,19,27,26,21,20,22,24,23,25,28,29/F:m/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;s3;s4;;;d9;s10;;;s12;s13s14;;;;d2s3;s5d8;d6s8;d7;s1s16s22;s2s5s17;s8s12s13;s4s6;s11s14;d11;s7s18;s15;s1;s2;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s26;s27;/rC:-1.7815,1.0939,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.9719,2.4943,0;-.868,-1.5137,0;-5.5248,-6.341,0;-5.424,-5.3461,0;-4.512,-4.9359,0;-1.8384,-3.0098,0;-2.6524,-1.6094,0;-2.8153,-3.2231,0;-3.3186,-2.3572,0;-3.447,1.7328,0;2.1348,-2.7774,0;.723,2.8515,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.9494,2.707,0;-2.4525,1.8374,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-4.4113,-3.941,0;-3.7008,-5.5206,0;-.2276,3.1622,0;-3.9911,-1.6171,0;-1.8855,.6048,0;2.9178,-1.0115,0;-5.9808,-6.5461,0;-5.1192,-6.6333,0;-5.8297,-5.0537,0;-1.7844,-3.5068,0;-1.3384,-3.009,0;-2.4041,-1.1754,0;-3.0583,-1.3174,0;-2.6586,-3.6979,0;-3.722,-2.6526,0;-3.4993,2.2301,0;-3.3947,1.2356,0;-3.9442,1.6805,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.5676,2.3762,0;.8783,3.3268,0;1.1982,2.6962,0;.433,1.25,0;-4.8169,-3.6486,0;

Duplicates DB16228

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16228.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16228.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16228.sdf

Formula	C₁₈H₂₂FN₉O₂
MW	415.43
InChIKey	JYIUNVOCEFIUIU-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.03
logP	1.2068
PSA	115.02
MR	111.309
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.29746
PM7_Total_Energy_ev	-5236.51528
PM7_Electronic_Energy_ev	-43272.06168
PM7_Dipole_Debye	5.27978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.723
PM7_LUMO_Energy_ev	-0.31
PM7_COSMO_Area_square_ang	420
PM7_COSMO_Volue_cubic_ang	472.58
PM7_Electron_Affinity_ev	0.31
PM7_Ionization_Energy_ev	7.723
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-4.0165
PM7_Electronigativity_ev	4.0165
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	2.17621371239714
OPENEYE_Name	~{N}-[(3~{R},4~{R})-4-fluoro-1-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-methyl-purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILES	c1c(c(nn1C)OC)Nc2c3c(nc(n2)N4CC(C(C4)F)NC(=O)C=C)n(cn3)C
Canonical_SMILES	C=CC(=O)N[C@@H]1CN(C[C@H]1F)c1nc(Nc2cn(nc2OC)C)c2c(n1)n(C)cn2
InChI	1/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/f/h21-22H
InChI_3D	1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1
AuxInfo	1/1/N:9,17,16,18,10,13,1,12,2,15,14,4,11,3,6,5,7,8,30,19,27,26,21,20,22,24,23,25,28,29/F:m/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;s3;s4;;;d9;s10;;;s12;s13s14;;;;d2s3;s5d8;d6s8;d7;s1s16s22;s2s5s17;s8s12s13;s4s6;s11s14;d11;s7s18;s15;s1;s2;s9;s9;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s26;s27;/rC:-1.7815,1.0939,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.9719,2.4943,0;-.868,-1.5137,0;-5.5248,-6.341,0;-5.424,-5.3461,0;-4.512,-4.9359,0;-1.8384,-3.0098,0;-2.6524,-1.6094,0;-2.8153,-3.2231,0;-3.3186,-2.3572,0;-3.447,1.7328,0;2.1348,-2.7774,0;.723,2.8515,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.9494,2.707,0;-2.4525,1.8374,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;-4.4113,-3.941,0;-3.7008,-5.5206,0;-.2276,3.1622,0;-3.9911,-1.6171,0;-1.8855,.6048,0;2.9178,-1.0115,0;-5.9808,-6.5461,0;-5.1192,-6.6333,0;-5.8297,-5.0537,0;-1.7844,-3.5068,0;-1.3384,-3.009,0;-2.4041,-1.1754,0;-3.0583,-1.3174,0;-2.6586,-3.6979,0;-3.722,-2.6526,0;-3.4993,2.2301,0;-3.3947,1.2356,0;-3.9442,1.6805,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.5676,2.3762,0;.8783,3.3268,0;1.1982,2.6962,0;.433,1.25,0;-4.8169,-3.6486,0;
Duplicates	DB16228
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16228.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16228.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16228.sdf