CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102971 (3079)

Formula C₂₂H₂₀ClF₂N₉O₂

MW 515.91

InChIKey QWGWAIUJUFTCSV-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 2.4664

PSA 132.51

MR 126.324

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.90773

PM7_Total_Energy_ev -6434.2506

PM7_Electronic_Energy_ev -54187.7673

PM7_Dipole_Debye 5.97981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 464.82

PM7_COSMO_Volue_cubic_ang 567.31

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 2.967892322861417

OPENEYE_Name 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide

SMILES c1ccc(c(c1)c2nnnn2C)CNC(=O)Cn3c(cnc(c3=O)NCC(c4ccccn4)(F)F)Cl

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nnnn1C

InChI 1/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)/f/h27,29H

InChI_3D 1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)

AuxInfo 1/1/N:18,2,1,3,4,6,5,7,8,19,13,20,21,10,9,11,14,17,15,12,16,22,36,34,35,23,31,27,30,24,25,26,28,29,33,32/E:(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;d13;;s15;;;s10;s17;;s11s21;d8s11;d12;s24;d25;s13d15;s12s18s26;s14s16s20;s15s21;s17s19;d16;d17;s22;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s30;s31;/rC:6.0554,-5.5332,0;6.9237,-5.0371,0;;-.8675,.4975,0;5.1887,-5.0344,0;6.9252,-4.0319,0;.8675,.4975,0;-.8675,1.5027,0;5.1902,-4.0292,0;6.0585,-3.5228,0;.8675,1.5027,0;4.3235,-3.5304,0;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;3.2059,-4.92,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;4.2207,-2.5356,0;3.2409,-2.3284,0;2.7388,-3.1951,0;5.2027,2.9887,0;3.4114,-3.9414,0;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;6.0546,-6.0332,0;7.3559,-5.2884,0;0,-.5,0;-1.3001,.2469,0;4.7556,-5.2843,0;7.3594,-3.7839,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5024,2.7397,0;3.6952,-5.0228,0;2.7166,-4.8173,0;3.1032,-5.4094,0;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 CHEMBL102971

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102971.sdf

Formula	C₂₂H₂₀ClF₂N₉O₂
MW	515.91
InChIKey	QWGWAIUJUFTCSV-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	2.4664
PSA	132.51
MR	126.324
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.90773
PM7_Total_Energy_ev	-6434.2506
PM7_Electronic_Energy_ev	-54187.7673
PM7_Dipole_Debye	5.97981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	464.82
PM7_COSMO_Volue_cubic_ang	567.31
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	2.967892322861417
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)c2nnnn2C)CNC(=O)Cn3c(cnc(c3=O)NCC(c4ccccn4)(F)F)Cl
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nnnn1C
InChI	1/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)/f/h27,29H
InChI_3D	1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)
AuxInfo	1/1/N:18,2,1,3,4,6,5,7,8,19,13,20,21,10,9,11,14,17,15,12,16,22,36,34,35,23,31,27,30,24,25,26,28,29,33,32/E:(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;d13;;s15;;;s10;s17;;s11s21;d8s11;d12;s24;d25;s13d15;s12s18s26;s14s16s20;s15s21;s17s19;d16;d17;s22;s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s30;s31;/rC:6.0554,-5.5332,0;6.9237,-5.0371,0;;-.8675,.4975,0;5.1887,-5.0344,0;6.9252,-4.0319,0;.8675,.4975,0;-.8675,1.5027,0;5.1902,-4.0292,0;6.0585,-3.5228,0;.8675,1.5027,0;4.3235,-3.5304,0;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;3.2059,-4.92,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;4.2207,-2.5356,0;3.2409,-2.3284,0;2.7388,-3.1951,0;5.2027,2.9887,0;3.4114,-3.9414,0;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;6.0546,-6.0332,0;7.3559,-5.2884,0;0,-.5,0;-1.3001,.2469,0;4.7556,-5.2843,0;7.3594,-3.7839,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5024,2.7397,0;3.6952,-5.0228,0;2.7166,-4.8173,0;3.1032,-5.4094,0;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	CHEMBL102971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102971.sdf