CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188046 (102412)

Formula C₂₁H₂₁FN₈O

MW 420.45

InChIKey AQYFUZRYBJBAGZ-JGGWPSDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.3041

PSA 121

MR 118.797

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.60805

PM7_Total_Energy_ev -5110.65987

PM7_Electronic_Energy_ev -42652.18434

PM7_Dipole_Debye 3.01726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 411.56

PM7_COSMO_Volue_cubic_ang 474.74

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 2.790455846610856

OPENEYE_Name 2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-morpholino-pyrimidine-4,6-diamine

SMILES c1ccc(c(c1)Cn2c3c(cccn3)c(n2)c4nc(c(c(n4)N)N5CCOCC5)N)F

Canonical_SMILES Nc1nc(nc(c1N1CCOCC1)N)c1nn(c2c1cccn2)Cc1ccccc1F

InChI 1/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)/f/h23-24H2

InChI_3D 1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)

AuxInfo 1/1/N:1,2,3,5,4,6,7,17,18,19,20,21,9,8,11,12,10,14,15,16,13,31,28,29,22,24,25,23,27,26,30/E:(8,9)(10,11)(18,19)(23,24)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;;d6s9;s8;d8;d10;s10;s12;;;s17;s18;s9;d7s13;d12;s14d16;d15s16;s13s21s23;s10s17s18;s14;s15;s19s20;s11;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s28;s28;s29;s29;/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;3.4733,5.5765,0;5.1257,5.0474,0;3.7799,6.5338,0;5.4323,6.0047,0;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;4.1478,4.8382,0;5.2657,2.6401,0;1.9659,3.6994,0;4.7609,6.7528,0;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;3.168,5.1806,0;3.0307,5.809,0;5.621,4.9794,0;5.1443,4.5477,0;3.2844,6.6004,0;3.7584,7.0334,0;5.74,6.3988,0;5.8743,5.771,0;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 ChEBI188046

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188046.sdf

Formula	C₂₁H₂₁FN₈O
MW	420.45
InChIKey	AQYFUZRYBJBAGZ-JGGWPSDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.3041
PSA	121
MR	118.797
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.60805
PM7_Total_Energy_ev	-5110.65987
PM7_Electronic_Energy_ev	-42652.18434
PM7_Dipole_Debye	3.01726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	411.56
PM7_COSMO_Volue_cubic_ang	474.74
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	2.790455846610856
OPENEYE_Name	2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5-morpholino-pyrimidine-4,6-diamine
SMILES	c1ccc(c(c1)Cn2c3c(cccn3)c(n2)c4nc(c(c(n4)N)N5CCOCC5)N)F
Canonical_SMILES	Nc1nc(nc(c1N1CCOCC1)N)c1nn(c2c1cccn2)Cc1ccccc1F
InChI	1/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)/f/h23-24H2
InChI_3D	1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
AuxInfo	1/1/N:1,2,3,5,4,6,7,17,18,19,20,21,9,8,11,12,10,14,15,16,13,31,28,29,22,24,25,23,27,26,30/E:(8,9)(10,11)(18,19)(23,24)(26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;;d6s9;s8;d8;d10;s10;s12;;;s17;s18;s9;d7s13;d12;s14d16;d15s16;s13s21s23;s10s17s18;s14;s15;s19s20;s11;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s28;s28;s29;s29;/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;3.4733,5.5765,0;5.1257,5.0474,0;3.7799,6.5338,0;5.4323,6.0047,0;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;4.1478,4.8382,0;5.2657,2.6401,0;1.9659,3.6994,0;4.7609,6.7528,0;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;3.168,5.1806,0;3.0307,5.809,0;5.621,4.9794,0;5.1443,4.5477,0;3.2844,6.6004,0;3.7584,7.0334,0;5.74,6.3988,0;5.8743,5.771,0;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	ChEBI188046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188046.sdf