CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103738 (3847)

Formula C₂₁H₁₈ClF₂N₉O₂

MW 501.89

InChIKey QXLCIUFWQIKEDT-SKKVRFOWNA-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 2.08

logP 2.2516

PSA 132.51

MR 120.963

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.73959

PM7_Total_Energy_ev -6284.12196

PM7_Electronic_Energy_ev -56478.25838

PM7_Dipole_Debye 8.0915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 412.32

PM7_COSMO_Volue_cubic_ang 548.76

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 3.202672946597994

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

SMILES c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3ccccn3)(F)F)Cl)n4cnnn4

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1cnnn1

InChI 1/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)/f/h26,28H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,13,19,20,9,10,11,12,14,17,15,16,21,35,33,34,22,30,26,29,23,24,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;;d13;;s15;;s10;s17;;s12s20;d8s12;d9;s23;d24;s13d15;s9s11s25;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: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;7.909,-2.5339,0;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;0,2.0104,0;8.8873,-2.3263,0;9.3854,-3.1951,0;8.7147,-3.9391,0;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;7.5386,-2.198,0;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 CHEMBL103738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103738.sdf

Formula	C₂₁H₁₈ClF₂N₉O₂
MW	501.89
InChIKey	QXLCIUFWQIKEDT-SKKVRFOWNA-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	2.08
logP	2.2516
PSA	132.51
MR	120.963
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.73959
PM7_Total_Energy_ev	-6284.12196
PM7_Electronic_Energy_ev	-56478.25838
PM7_Dipole_Debye	8.0915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	412.32
PM7_COSMO_Volue_cubic_ang	548.76
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	3.202672946597994
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3ccccn3)(F)F)Cl)n4cnnn4
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1n1cnnn1
InChI	1/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)/f/h26,28H
InChI_3D	1S/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,13,19,20,9,10,11,12,14,17,15,16,21,35,33,34,22,30,26,29,23,24,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;;d13;;s15;;s10;s17;;s12s20;d8s12;d9;s23;d24;s13d15;s9s11s25;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: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;7.909,-2.5339,0;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;0,2.0104,0;8.8873,-2.3263,0;9.3854,-3.1951,0;8.7147,-3.9391,0;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;7.5386,-2.198,0;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	CHEMBL103738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103738.sdf