CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102437 (2589)

Formula C₂₃H₂₀ClF₂N₇O₂

MW 499.91

InChIKey QUHSAKGYUHNBMV-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.4616

PSA 106.73

MR 125.373

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.86277

PM7_Total_Energy_ev -6185.63727

PM7_Electronic_Energy_ev -51453.92398

PM7_Dipole_Debye 4.4869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 456.37

PM7_COSMO_Volue_cubic_ang 556.12

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 2.9536710777626194

OPENEYE_Name 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[(2-imidazol-1-ylphenyl)methyl]acetamide

SMILES c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3ccccn3)(F)F)Cl)n4ccnc4

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1ccnc1

InChI 1/C23H20ClF2N7O2/c24-19-12-30-21(31-14-23(25,26)18-7-3-4-8-28-18)22(35)33(19)13-20(34)29-11-16-5-1-2-6-17(16)32-10-9-27-15-32/h1-10,12,15H,11,13-14H2,(H,29,34)(H,30,31)/f/h29,31H

InChI_3D 1S/C23H20ClF2N7O2/c24-19-12-30-21(31-14-23(25,26)18-7-3-4-8-28-18)22(35)33(19)13-20(34)29-11-16-5-1-2-6-17(16)32-10-9-27-15-32/h1-10,12,15H,11,13-14H2,(H,29,34)(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,20,15,21,22,11,12,13,14,16,19,17,18,23,35,33,34,24,25,30,26,29,27,28,32,31/E:(25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;;d5;d6s12;d7;;d15;;s17;;s12;s19;;s14s22;s9d11;d8s14;s15d17;s10s11s13;s16s18s21;s17s22;s19s20;d18;d19;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s20;s20;s21;s21;s22;s22;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;8.8872,-2.3265,0;7.9089,-2.534,0;8.7145,-3.9391,0;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;9.3853,-3.1952,0;0,2.0104,0;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;6.9344,.9858,0;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;9.0913,-1.87,0;7.5385,-2.1982,0;8.8177,-4.4283,0;6.5024,2.7397,0;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 CHEMBL102437

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102437.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102437.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102437.sdf

Formula	C₂₃H₂₀ClF₂N₇O₂
MW	499.91
InChIKey	QUHSAKGYUHNBMV-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.4616
PSA	106.73
MR	125.373
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.86277
PM7_Total_Energy_ev	-6185.63727
PM7_Electronic_Energy_ev	-51453.92398
PM7_Dipole_Debye	4.4869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	456.37
PM7_COSMO_Volue_cubic_ang	556.12
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	2.9536710777626194
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[(2-imidazol-1-ylphenyl)methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3ccccn3)(F)F)Cl)n4ccnc4
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1ccnc1
InChI	1/C23H20ClF2N7O2/c24-19-12-30-21(31-14-23(25,26)18-7-3-4-8-28-18)22(35)33(19)13-20(34)29-11-16-5-1-2-6-17(16)32-10-9-27-15-32/h1-10,12,15H,11,13-14H2,(H,29,34)(H,30,31)/f/h29,31H
InChI_3D	1S/C23H20ClF2N7O2/c24-19-12-30-21(31-14-23(25,26)18-7-3-4-8-28-18)22(35)33(19)13-20(34)29-11-16-5-1-2-6-17(16)32-10-9-27-15-32/h1-10,12,15H,11,13-14H2,(H,29,34)(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,20,15,21,22,11,12,13,14,16,19,17,18,23,35,33,34,24,25,30,26,29,27,28,32,31/E:(25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d9;;d5;d6s12;d7;;d15;;s17;;s12;s19;;s14s22;s9d11;d8s14;s15d17;s10s11s13;s16s18s21;s17s22;s19s20;d18;d19;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s20;s20;s21;s21;s22;s22;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;8.8872,-2.3265,0;7.9089,-2.534,0;8.7145,-3.9391,0;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;9.3853,-3.1952,0;0,2.0104,0;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;6.9344,.9858,0;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;9.0913,-1.87,0;7.5385,-2.1982,0;8.8177,-4.4283,0;6.5024,2.7397,0;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	CHEMBL102437
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102437.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102437.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102437.sdf