CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101588 (1688)

Formula C₂₂H₂₀F₂N₈O₂

MW 466.45

InChIKey XMPKUEYZNYMSHN-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.2032

PSA 119.62

MR 118.158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.05153

PM7_Total_Energy_ev -5981.54996

PM7_Electronic_Energy_ev -53458.04146

PM7_Dipole_Debye 5.14018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 402.28

PM7_COSMO_Volue_cubic_ang 531.52

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.989349601045536

OPENEYE_Name 2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(c(c1)CNC(=O)Cn2ccnc(c2=O)NCC(c3ccccn3)(F)F)n4cncn4

Canonical_SMILES O=C(Cn1ccnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1ncnc1

InChI 1/C22H20F2N8O2/c23-22(24,18-7-3-4-8-26-18)13-29-20-21(34)31(10-9-27-20)12-19(33)28-11-16-5-1-2-6-17(16)32-15-25-14-30-32/h1-10,14-15H,11-13H2,(H,27,29)(H,28,33)/f/h28-29H

InChI_3D 1S/C22H20F2N8O2/c23-22(24,18-7-3-4-8-26-18)13-29-20-21(34)31(10-9-27-20)12-19(33)28-11-16-5-1-2-6-17(16)32-15-25-14-30-32/h1-10,14-15H,11-13H2,(H,27,29)(H,28,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,19,20,21,9,10,11,12,13,18,16,17,22,33,34,24,23,26,30,29,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d7;;d14;;s16;;s11;s18;;s13s21;d8s13;s9d10;d9;s14d16;s10s12s25;s15s17s20;s16s21;s18s19;d17;d18;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s19;s19;s20;s20;s21;s21;s29;s30;/rC:5.1841,-5.0215,0;6.0464,-5.528,0;;-.8675,.4975,0;5.1857,-4.0215,0;6.9192,-5.0293,0;.8675,.4975,0;-.8675,1.5027,0;9.3853,-3.1952,0;7.909,-2.5339,0;6.0585,-3.5228,0;6.9297,-4.0242,0;.8675,1.5027,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;8.8871,-2.3264,0;8.7147,-3.9391,0;5.2027,2.9887,0;7.798,-3.5281,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;1.2376,2.8676,0;2.2324,1.1326,0;4.75,-5.2696,0;6.0435,-6.0279,0;0,-.5,0;-1.3001,.2469,0;4.7535,-3.7702,0;7.3504,-5.2825,0;1.3001,.2469,0;-1.3012,1.7514,0;9.8824,-3.2483,0;7.5385,-2.1981,0;6.5024,2.7397,0;6.5011,1.2352,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;

Duplicates CHEMBL101588

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101588.sdf

Formula	C₂₂H₂₀F₂N₈O₂
MW	466.45
InChIKey	XMPKUEYZNYMSHN-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.2032
PSA	119.62
MR	118.158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.05153
PM7_Total_Energy_ev	-5981.54996
PM7_Electronic_Energy_ev	-53458.04146
PM7_Dipole_Debye	5.14018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	402.28
PM7_COSMO_Volue_cubic_ang	531.52
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.989349601045536
OPENEYE_Name	2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)Cn2ccnc(c2=O)NCC(c3ccccn3)(F)F)n4cncn4
Canonical_SMILES	O=C(Cn1ccnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1ncnc1
InChI	1/C22H20F2N8O2/c23-22(24,18-7-3-4-8-26-18)13-29-20-21(34)31(10-9-27-20)12-19(33)28-11-16-5-1-2-6-17(16)32-15-25-14-30-32/h1-10,14-15H,11-13H2,(H,27,29)(H,28,33)/f/h28-29H
InChI_3D	1S/C22H20F2N8O2/c23-22(24,18-7-3-4-8-26-18)13-29-20-21(34)31(10-9-27-20)12-19(33)28-11-16-5-1-2-6-17(16)32-15-25-14-30-32/h1-10,14-15H,11-13H2,(H,27,29)(H,28,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,19,20,21,9,10,11,12,13,18,16,17,22,33,34,24,23,26,30,29,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d7;;d14;;s16;;s11;s18;;s13s21;d8s13;s9d10;d9;s14d16;s10s12s25;s15s17s20;s16s21;s18s19;d17;d18;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s19;s19;s20;s20;s21;s21;s29;s30;/rC:5.1841,-5.0215,0;6.0464,-5.528,0;;-.8675,.4975,0;5.1857,-4.0215,0;6.9192,-5.0293,0;.8675,.4975,0;-.8675,1.5027,0;9.3853,-3.1952,0;7.909,-2.5339,0;6.0585,-3.5228,0;6.9297,-4.0242,0;.8675,1.5027,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;8.8871,-2.3264,0;8.7147,-3.9391,0;5.2027,2.9887,0;7.798,-3.5281,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;1.2376,2.8676,0;2.2324,1.1326,0;4.75,-5.2696,0;6.0435,-6.0279,0;0,-.5,0;-1.3001,.2469,0;4.7535,-3.7702,0;7.3504,-5.2825,0;1.3001,.2469,0;-1.3012,1.7514,0;9.8824,-3.2483,0;7.5385,-2.1981,0;6.5024,2.7397,0;6.5011,1.2352,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;
Duplicates	CHEMBL101588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101588.sdf