CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104951 (5142)

Formula C₂₂H₁₈Cl₂F₂N₈O₂

MW 535.34

InChIKey KNOIYYKCMJNCBD-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

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 1

XLogP3 0

XLogP 2.94

logP 3.51

PSA 119.62

MR 128.178

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.17065

PM7_Total_Energy_ev -6488.40614

PM7_Electronic_Energy_ev -59258.66981

PM7_Dipole_Debye 6.52667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 430.4

PM7_COSMO_Volue_cubic_ang 575.32

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 3.1570750542888164

OPENEYE_Name 2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3cc(ccc3n4cncn4)Cl)(F)F

Canonical_SMILES Clc1ccc(c(c1)CNC(=O)Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)n1ncnc1

InChI 1/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)/f/h29,31H

InChI_3D 1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)

AuxInfo 1/1/N:1,2,5,4,3,7,6,19,14,20,21,8,9,10,12,11,13,15,18,16,17,22,35,36,33,34,24,23,30,26,29,25,28,27,32,31/E:(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFClClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;;s6;s3d10;s4d6;d5;;d14;;s16;;s10;s18;;s13s21;d7s13;s8d9;d8;s14d16;s9s11s25;s15s17s20;s16s21;s18s19;d17;d18;s22;s22;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s20;s20;s21;s21;s29;s30;/rC:;-.8675,.4975,0;6.9259,-5.0255,0;6.0553,-5.528,0;.8675,.4975,0;5.1879,-4.0253,0;-.8675,1.5027,0;8.8767,-2.3224,0;8.7038,-3.9308,0;6.0585,-3.5228,0;6.9231,-4.0255,0;5.1819,-5.0305,0;.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;9.376,-3.1906,0;7.8962,-2.5267,0;5.2027,2.9887,0;7.7892,-3.5256,0;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;4.3158,-5.5304,0;6.9344,.9858,0;0,-.5,0;-1.3001,.2469,0;7.3592,-5.2749,0;6.0567,-6.028,0;1.3001,.2469,0;4.7557,-3.774,0;-1.3012,1.7514,0;9.0814,-1.8662,0;8.8071,-4.42,0;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 CHEMBL104951

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104951.sdf

Formula	C₂₂H₁₈Cl₂F₂N₈O₂
MW	535.34
InChIKey	KNOIYYKCMJNCBD-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
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	1
XLogP3	0
XLogP	2.94
logP	3.51
PSA	119.62
MR	128.178
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.17065
PM7_Total_Energy_ev	-6488.40614
PM7_Electronic_Energy_ev	-59258.66981
PM7_Dipole_Debye	6.52667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	430.4
PM7_COSMO_Volue_cubic_ang	575.32
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	3.1570750542888164
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3cc(ccc3n4cncn4)Cl)(F)F
Canonical_SMILES	Clc1ccc(c(c1)CNC(=O)Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)n1ncnc1
InChI	1/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)/f/h29,31H
InChI_3D	1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)
AuxInfo	1/1/N:1,2,5,4,3,7,6,19,14,20,21,8,9,10,12,11,13,15,18,16,17,22,35,36,33,34,24,23,30,26,29,25,28,27,32,31/E:(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFFClClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;;s6;s3d10;s4d6;d5;;d14;;s16;;s10;s18;;s13s21;d7s13;s8d9;d8;s14d16;s9s11s25;s15s17s20;s16s21;s18s19;d17;d18;s22;s22;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s20;s20;s21;s21;s29;s30;/rC:;-.8675,.4975,0;6.9259,-5.0255,0;6.0553,-5.528,0;.8675,.4975,0;5.1879,-4.0253,0;-.8675,1.5027,0;8.8767,-2.3224,0;8.7038,-3.9308,0;6.0585,-3.5228,0;6.9231,-4.0255,0;5.1819,-5.0305,0;.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;9.376,-3.1906,0;7.8962,-2.5267,0;5.2027,2.9887,0;7.7892,-3.5256,0;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;4.3158,-5.5304,0;6.9344,.9858,0;0,-.5,0;-1.3001,.2469,0;7.3592,-5.2749,0;6.0567,-6.028,0;1.3001,.2469,0;4.7557,-3.774,0;-1.3012,1.7514,0;9.0814,-1.8662,0;8.8071,-4.42,0;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	CHEMBL104951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104951.sdf