CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105455 (5660)

Formula C₂₀H₁₈ClF₂N₅O₂

MW 433.85

InChIKey GKIQZNZPTBCQET-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.2759

PSA 88.91

MR 108.251

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.63227

PM7_Total_Energy_ev -5418.61448

PM7_Electronic_Energy_ev -39933.02636

PM7_Dipole_Debye 1.96964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 429.1

PM7_COSMO_Volue_cubic_ang 477.07

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 2.939617211997273

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

SMILES c1ccc(cc1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3ccccn3)(F)F)Cl

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1

InChI 1/C20H18ClF2N5O2/c21-16-11-26-18(27-13-20(22,23)15-8-4-5-9-24-15)19(30)28(16)12-17(29)25-10-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,25,29)(H,26,27)/f/h25,27H

InChI_3D 1S/C20H18ClF2N5O2/c21-16-11-26-18(27-13-20(22,23)15-8-4-5-9-24-15)19(30)28(16)12-17(29)25-10-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,25,29)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,17,12,18,19,10,11,13,16,14,15,20,30,28,29,21,25,22,24,23,27,26/E:(2,3)(6,7)(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;d12;;s14;;s10;s16;;s11s19;d9s11;s12d14;s13s15s18;s14s19;s16s17;d15;d16;s20;s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s17;s17;s18;s18;s19;s19;s24;s25;/rC:6.0554,-5.5332,0;5.1887,-5.0344,0;6.9237,-5.0371,0;;-.8675,.4975,0;5.1902,-4.0292,0;6.9252,-4.0319,0;.8675,.4975,0;-.8675,1.5027,0;6.0585,-3.5228,0;.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;5.2027,2.9887,0;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;4.7556,-5.2843,0;7.3559,-5.2884,0;0,-.5,0;-1.3001,.2469,0;4.7569,-3.7798,0;7.3594,-3.7839,0;1.3001,.2469,0;-1.3012,1.7514,0;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 CHEMBL105455

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105455.sdf

Formula	C₂₀H₁₈ClF₂N₅O₂
MW	433.85
InChIKey	GKIQZNZPTBCQET-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.2759
PSA	88.91
MR	108.251
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.63227
PM7_Total_Energy_ev	-5418.61448
PM7_Electronic_Energy_ev	-39933.02636
PM7_Dipole_Debye	1.96964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	429.1
PM7_COSMO_Volue_cubic_ang	477.07
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	2.939617211997273
OPENEYE_Name	~{N}-benzyl-2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3ccccn3)(F)F)Cl
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1
InChI	1/C20H18ClF2N5O2/c21-16-11-26-18(27-13-20(22,23)15-8-4-5-9-24-15)19(30)28(16)12-17(29)25-10-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,25,29)(H,26,27)/f/h25,27H
InChI_3D	1S/C20H18ClF2N5O2/c21-16-11-26-18(27-13-20(22,23)15-8-4-5-9-24-15)19(30)28(16)12-17(29)25-10-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,25,29)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,17,12,18,19,10,11,13,16,14,15,20,30,28,29,21,25,22,24,23,27,26/E:(2,3)(6,7)(22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;d12;;s14;;s10;s16;;s11s19;d9s11;s12d14;s13s15s18;s14s19;s16s17;d15;d16;s20;s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s17;s17;s18;s18;s19;s19;s24;s25;/rC:6.0554,-5.5332,0;5.1887,-5.0344,0;6.9237,-5.0371,0;;-.8675,.4975,0;5.1902,-4.0292,0;6.9252,-4.0319,0;.8675,.4975,0;-.8675,1.5027,0;6.0585,-3.5228,0;.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;5.2027,2.9887,0;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;4.7556,-5.2843,0;7.3559,-5.2884,0;0,-.5,0;-1.3001,.2469,0;4.7569,-3.7798,0;7.3594,-3.7839,0;1.3001,.2469,0;-1.3012,1.7514,0;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	CHEMBL105455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105455.sdf