CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08931 (8549)

Formula C₂₀H₁₉FN₈O₂

MW 422.42

InChIKey WXXSNCNJFUAIDG-ZLCQGMFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.6051

PSA 138.07

MR 113.758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.66298

PM7_Total_Energy_ev -5256.70827

PM7_Electronic_Energy_ev -43060.19895

PM7_Dipole_Debye 3.40898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 413.3

PM7_COSMO_Volue_cubic_ang 468.88

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.050347601856627

OPENEYE_Name methyl ~{N}-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

SMILES c1ccc(c(c1)Cn2c3c(cccn3)c(n2)c4nc(c(c(n4)N)N(C(=O)OC)C)N)F

Canonical_SMILES COC(=O)N(c1c(N)nc(nc1N)c1nn(c2c1cccn2)Cc1ccccc1F)C

InChI 1/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)/f/h22-23H2

InChI_3D 1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)

AuxInfo 1/1/N:18,19,1,2,3,5,4,6,7,20,9,8,11,12,10,14,15,16,13,17,31,26,27,21,23,24,22,28,25,29,30/E:(16,17)(22,23)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;;d6s9;s8;d8;d10;s10;s12;;;;s9;d7s13;d12;s14d16;d15s16;s13s20s22;s14;s15;s10s17s18;d17;s17s19;s11;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s26;s26;s27;s27;/rC:4.6046,-4.3778,0;3.9398,-5.1248,0;;.868,.5079,0;4.2956,-3.4267,0;2.9559,-4.9187,0;0,-1.0058,0;1.736,0,0;3.3117,-3.2205,0;3.6141,3.1715,0;2.6369,-3.9655,0;2.6938,.311,0;1.736,-1.0071,0;4.2887,2.4265,0;2.6371,2.9581,0;3.0028,1.262,0;3.4755,5.5785,0;5.125,5.0502,0;1.826,6.1067,0;3.0028,-2.2695,0;.868,-1.5037,0;3.2858,-.5036,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,-1.3184,0;5.2657,2.6401,0;1.9659,3.6994,0;4.1478,4.8382,0;3.7805,6.5308,0;2.4983,5.3664,0;1.6582,-3.7604,0;5.094,-4.4803,0;4.0964,-5.5997,0;-.4337,.2487,0;.868,1.0079,0;4.6296,-3.0546,0;2.6236,-5.2922,0;-.4327,-1.2564,0;5.2311,4.5616,0;5.019,5.5389,0;5.6137,5.1562,0;1.4558,5.7706,0;2.1961,6.4429,0;1.4898,6.4769,0;2.5272,-2.424,0;3.4783,-2.115,0;5.4174,3.1165,0;5.6024,2.2704,0;1.4771,3.594,0;2.119,4.1753,0;

Duplicates DB08931

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08931.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08931.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08931.sdf

Formula	C₂₀H₁₉FN₈O₂
MW	422.42
InChIKey	WXXSNCNJFUAIDG-ZLCQGMFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.6051
PSA	138.07
MR	113.758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.66298
PM7_Total_Energy_ev	-5256.70827
PM7_Electronic_Energy_ev	-43060.19895
PM7_Dipole_Debye	3.40898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	413.3
PM7_COSMO_Volue_cubic_ang	468.88
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.050347601856627
OPENEYE_Name	methyl ~{N}-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
SMILES	c1ccc(c(c1)Cn2c3c(cccn3)c(n2)c4nc(c(c(n4)N)N(C(=O)OC)C)N)F
Canonical_SMILES	COC(=O)N(c1c(N)nc(nc1N)c1nn(c2c1cccn2)Cc1ccccc1F)C
InChI	1/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)/f/h22-23H2
InChI_3D	1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
AuxInfo	1/1/N:18,19,1,2,3,5,4,6,7,20,9,8,11,12,10,14,15,16,13,17,31,26,27,21,23,24,22,28,25,29,30/E:(16,17)(22,23)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;;d6s9;s8;d8;d10;s10;s12;;;;s9;d7s13;d12;s14d16;d15s16;s13s20s22;s14;s15;s10s17s18;d17;s17s19;s11;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s26;s26;s27;s27;/rC:4.6046,-4.3778,0;3.9398,-5.1248,0;;.868,.5079,0;4.2956,-3.4267,0;2.9559,-4.9187,0;0,-1.0058,0;1.736,0,0;3.3117,-3.2205,0;3.6141,3.1715,0;2.6369,-3.9655,0;2.6938,.311,0;1.736,-1.0071,0;4.2887,2.4265,0;2.6371,2.9581,0;3.0028,1.262,0;3.4755,5.5785,0;5.125,5.0502,0;1.826,6.1067,0;3.0028,-2.2695,0;.868,-1.5037,0;3.2858,-.5036,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,-1.3184,0;5.2657,2.6401,0;1.9659,3.6994,0;4.1478,4.8382,0;3.7805,6.5308,0;2.4983,5.3664,0;1.6582,-3.7604,0;5.094,-4.4803,0;4.0964,-5.5997,0;-.4337,.2487,0;.868,1.0079,0;4.6296,-3.0546,0;2.6236,-5.2922,0;-.4327,-1.2564,0;5.2311,4.5616,0;5.019,5.5389,0;5.6137,5.1562,0;1.4558,5.7706,0;2.1961,6.4429,0;1.4898,6.4769,0;2.5272,-2.424,0;3.4783,-2.115,0;5.4174,3.1165,0;5.6024,2.2704,0;1.4771,3.594,0;2.119,4.1753,0;
Duplicates	DB08931
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08931.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08931.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08931.sdf