CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103862 (3977)

Formula C₂₁H₁₈ClF₂N₉O₂

MW 501.89

InChIKey QTYJLSSXENXPIA-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

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 1.28

logP 2.2516

PSA 132.51

MR 120.963

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.28128

PM7_Total_Energy_ev -6284.42039

PM7_Electronic_Energy_ev -49683.52837

PM7_Dipole_Debye 4.27977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 476.2

PM7_COSMO_Volue_cubic_ang 535.82

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 6.846

PM7_Global_Hardness_ev 3.423

PM7_Global_Softness_ev 0.29214139643587494

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.85575

PM7_Electrophilicity_ev 3.4175531697341515

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

SMILES c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3c(cccn3)n4cncn4)(F)F

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1n1ncnc1

InChI 1/C21H18ClF2N9O2/c22-17-9-29-19(30-11-21(23,24)16-5-1-2-6-27-16)20(35)32(17)10-18(34)28-8-14-15(4-3-7-26-14)33-13-25-12-31-33/h1-7,9,12-13H,8,10-11H2,(H,28,34)(H,29,30)/f/h28,30H

InChI_3D 1S/C21H18ClF2N9O2/c22-17-9-29-19(30-11-21(23,24)16-5-1-2-6-27-16)20(35)32(17)10-18(34)28-8-14-15(4-3-7-26-14)33-13-25-12-31-33/h1-7,9,12-13H,8,10-11H2,(H,28,34)(H,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,13,19,20,8,9,12,10,11,14,17,15,16,21,35,33,34,24,23,22,30,26,29,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d5;d10;;d13;;s15;;s12;s17;;s11s20;d6s11;d7s12;s8d9;d8;s13d15;s9s10s25;s14s16s19;s15s20;s17s18;d16;d17;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s29;s30;/rC:;-.8675,.4975,0;6.0643,-5.528,0;6.9282,-5.0243,0;.8675,.4975,0;-.8675,1.5027,0;5.1931,-5.0266,0;8.8833,-2.3211,0;8.7105,-3.9295,0;6.9298,-4.0242,0;.8675,1.5027,0;6.0585,-3.5228,0;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;5.1858,-4.0215,0;9.3827,-3.1892,0;7.9028,-2.5254,0;5.2027,2.9887,0;7.7958,-3.5243,0;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;0,-.5,0;-1.3001,.2469,0;6.0658,-6.028,0;7.3616,-5.2737,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7612,-5.2785,0;9.088,-1.8649,0;8.8138,-4.4187,0;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 CHEMBL103862

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103862.sdf

Formula	C₂₁H₁₈ClF₂N₉O₂
MW	501.89
InChIKey	QTYJLSSXENXPIA-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
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	1.28
logP	2.2516
PSA	132.51
MR	120.963
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.28128
PM7_Total_Energy_ev	-6284.42039
PM7_Electronic_Energy_ev	-49683.52837
PM7_Dipole_Debye	4.27977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	476.2
PM7_COSMO_Volue_cubic_ang	535.82
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	6.846
PM7_Global_Hardness_ev	3.423
PM7_Global_Softness_ev	0.29214139643587494
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.85575
PM7_Electrophilicity_ev	3.4175531697341515
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[3-(1,2,4-triazol-1-yl)-2-pyridyl]methyl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3c(cccn3)n4cncn4)(F)F
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ncccc1n1ncnc1
InChI	1/C21H18ClF2N9O2/c22-17-9-29-19(30-11-21(23,24)16-5-1-2-6-27-16)20(35)32(17)10-18(34)28-8-14-15(4-3-7-26-14)33-13-25-12-31-33/h1-7,9,12-13H,8,10-11H2,(H,28,34)(H,29,30)/f/h28,30H
InChI_3D	1S/C21H18ClF2N9O2/c22-17-9-29-19(30-11-21(23,24)16-5-1-2-6-27-16)20(35)32(17)10-18(34)28-8-14-15(4-3-7-26-14)33-13-25-12-31-33/h1-7,9,12-13H,8,10-11H2,(H,28,34)(H,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,13,19,20,8,9,12,10,11,14,17,15,16,21,35,33,34,24,23,22,30,26,29,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;s4;d5;d10;;d13;;s15;;s12;s17;;s11s20;d6s11;d7s12;s8d9;d8;s13d15;s9s10s25;s14s16s19;s15s20;s17s18;d16;d17;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s29;s30;/rC:;-.8675,.4975,0;6.0643,-5.528,0;6.9282,-5.0243,0;.8675,.4975,0;-.8675,1.5027,0;5.1931,-5.0266,0;8.8833,-2.3211,0;8.7105,-3.9295,0;6.9298,-4.0242,0;.8675,1.5027,0;6.0585,-3.5228,0;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;5.1858,-4.0215,0;9.3827,-3.1892,0;7.9028,-2.5254,0;5.2027,2.9887,0;7.7958,-3.5243,0;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;0,-.5,0;-1.3001,.2469,0;6.0658,-6.028,0;7.3616,-5.2737,0;1.3001,.2469,0;-1.3012,1.7514,0;4.7612,-5.2785,0;9.088,-1.8649,0;8.8138,-4.4187,0;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	CHEMBL103862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103862.sdf