CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102511 (2661)

Formula C₂₁H₁₈ClF₂N₉O₂

MW 501.89

InChIKey HVWKPDRACAPPCI-JLXYZBPRNA-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 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.42

logP 2.456

PSA 143.37

MR 121.423

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.84403

PM7_Total_Energy_ev -6284.37689

PM7_Electronic_Energy_ev -50876.43924

PM7_Dipole_Debye 2.17468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.215

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 457.75

PM7_COSMO_Volue_cubic_ang 540.56

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.215

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -4.5825

PM7_Electronigativity_ev 4.5825

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 2.890475739848589

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

SMILES c1ccc(c(c1)c2nn[nH]n2)CNC(=O)Cn3c(cnc(c3=O)NCC(c4ccccn4)(F)F)Cl

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nn[nH]n1

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

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

AuxInfo 1/1/N:2,1,3,4,6,5,7,8,18,13,19,20,10,9,11,14,17,12,15,16,21,35,33,34,22,30,26,29,23,24,25,27,28,32,31/E:(23,24)(29,30)(31,32)/F:2,1,3,4,6,5,7,8,18,13,19,20,10,9,11,14,17,12,15,16,21,35,33,34,22,30,26,29,24,23,27,25,28,32,31/E:(23,24)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;d13;;s15;;s10;s17;;s11s20;d8s11;s12;d12;d23;s13d15;s24s25;s14s16s19;s15s20;s17s18;d16;d17;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s19;s19;s20;s20;s27;s29;s30;/rC:6.0554,-5.5332,0;5.1887,-5.0344,0;;-.8675,.4975,0;6.9237,-5.0371,0;5.1902,-4.0292,0;.8675,.4975,0;-.8675,1.5027,0;6.9252,-4.0319,0;6.0585,-3.5228,0;.8675,1.5027,0;7.7935,-3.5358,0;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;8.704,-3.9495,0;7.8995,-2.541,0;9.3778,-3.2086,0;5.2027,2.9887,0;8.8833,-2.3375,0;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;0,-.5,0;-1.3001,.2469,0;7.3559,-5.2884,0;4.7569,-3.7798,0;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;9.0896,-1.882,0;3.4715,3.495,0;6.4951,-1.2735,0;

Duplicates CHEMBL102511

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102511.sdf

Formula	C₂₁H₁₈ClF₂N₉O₂
MW	501.89
InChIKey	HVWKPDRACAPPCI-JLXYZBPRNA-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	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.42
logP	2.456
PSA	143.37
MR	121.423
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.84403
PM7_Total_Energy_ev	-6284.37689
PM7_Electronic_Energy_ev	-50876.43924
PM7_Dipole_Debye	2.17468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.215
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	457.75
PM7_COSMO_Volue_cubic_ang	540.56
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.215
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-4.5825
PM7_Electronigativity_ev	4.5825
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	2.890475739848589
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(2~{H}-tetrazol-5-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)c2nn[nH]n2)CNC(=O)Cn3c(cnc(c3=O)NCC(c4ccccn4)(F)F)Cl
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nn[nH]n1
InChI	1/C21H18ClF2N9O2/c22-16-10-27-19(28-12-21(23,24)15-7-3-4-8-25-15)20(35)33(16)11-17(34)26-9-13-5-1-2-6-14(13)18-29-31-32-30-18/h1-8,10H,9,11-12H2,(H,26,34)(H,27,28)(H,29,30,31,32)/f/h26,28,31H
InChI_3D	1S/C21H18ClF2N9O2/c22-16-10-27-19(28-12-21(23,24)15-7-3-4-8-25-15)20(35)33(16)11-17(34)26-9-13-5-1-2-6-14(13)18-29-31-32-30-18/h1-8,10H,9,11-12H2,(H,26,34)(H,27,28)(H,29,30,31,32)
AuxInfo	1/1/N:2,1,3,4,6,5,7,8,18,13,19,20,10,9,11,14,17,12,15,16,21,35,33,34,22,30,26,29,23,24,25,27,28,32,31/E:(23,24)(29,30)(31,32)/F:2,1,3,4,6,5,7,8,18,13,19,20,10,9,11,14,17,12,15,16,21,35,33,34,22,30,26,29,24,23,27,25,28,32,31/E:(23,24)/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;;d13;;s15;;s10;s17;;s11s20;d8s11;s12;d12;d23;s13d15;s24s25;s14s16s19;s15s20;s17s18;d16;d17;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s19;s19;s20;s20;s27;s29;s30;/rC:6.0554,-5.5332,0;5.1887,-5.0344,0;;-.8675,.4975,0;6.9237,-5.0371,0;5.1902,-4.0292,0;.8675,.4975,0;-.8675,1.5027,0;6.9252,-4.0319,0;6.0585,-3.5228,0;.8675,1.5027,0;7.7935,-3.5358,0;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;8.704,-3.9495,0;7.8995,-2.541,0;9.3778,-3.2086,0;5.2027,2.9887,0;8.8833,-2.3375,0;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;0,-.5,0;-1.3001,.2469,0;7.3559,-5.2884,0;4.7569,-3.7798,0;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;9.0896,-1.882,0;3.4715,3.495,0;6.4951,-1.2735,0;
Duplicates	CHEMBL102511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102511.sdf