CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103522_t0 (3631)

Formula C₂₃H₂₀ClF₂N₇O₂

MW 499.91

InChIKey SSBAZMONKGIDAM-JAHDNQKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.666

PSA 117.59

MR 125.833

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.17127

PM7_Total_Energy_ev -6186.04201

PM7_Electronic_Energy_ev -50533.26918

PM7_Dipole_Debye 5.54693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 466.02

PM7_COSMO_Volue_cubic_ang 551.52

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 2.8025088888888887

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

SMILES c1ccc(c(c1)c2c[nH]cn2)CNC(=O)Cn3c(cnc(c3=O)NCC(c4ccccn4)(F)F)Cl

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nc[nH]c1

InChI 1/C23H20ClF2N7O2/c24-19-11-30-21(31-13-23(25,26)18-7-3-4-8-28-18)22(35)33(19)12-20(34)29-9-15-5-1-2-6-16(15)17-10-27-14-32-17/h1-8,10-11,14H,9,12-13H2,(H,27,32)(H,29,34)(H,30,31)/f/h27,29,31H

InChI_3D 1S/C23H20ClF2N7O2/c24-19-11-30-21(31-13-23(25,26)18-7-3-4-8-28-18)22(35)33(19)12-20(34)29-9-15-5-1-2-6-16(15)17-10-27-14-32-17/h1-8,10-11,14H,9,12-13H2,(H,27,32)(H,29,34)(H,30,31)

AuxInfo 1/1/N:2,1,3,4,6,5,7,8,20,9,15,21,22,10,12,11,13,14,16,19,17,18,23,35,33,34,27,24,30,26,29,25,28,32,31/E:(25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d9s11;d7;;d15;;s17;;s12;s19;;s14s22;d8s14;d10s13;s15d17;s9s10;s16s18s21;s17s22;s19s20;d18;d19;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s20;s20;s21;s21;s22;s22;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;7.9039,-2.5419,0;9.3813,-3.2054,0;6.9252,-4.0319,0;6.0585,-3.5228,0;7.7935,-3.5358,0;.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;8.707,-3.946,0;5.2027,2.9887,0;8.8822,-2.3337,0;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;7.5332,-2.2063,0;9.8783,-3.2599,0;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;9.0863,-1.8773,0;3.4715,3.495,0;6.4951,-1.2735,0;

Duplicates CHEMBL103522_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103522_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103522_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103522_t0.sdf

Formula	C₂₃H₂₀ClF₂N₇O₂
MW	499.91
InChIKey	SSBAZMONKGIDAM-JAHDNQKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.666
PSA	117.59
MR	125.833
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.17127
PM7_Total_Energy_ev	-6186.04201
PM7_Electronic_Energy_ev	-50533.26918
PM7_Dipole_Debye	5.54693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	466.02
PM7_COSMO_Volue_cubic_ang	551.52
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	2.8025088888888887
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(1~{H}-imidazol-4-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)c2c[nH]cn2)CNC(=O)Cn3c(cnc(c3=O)NCC(c4ccccn4)(F)F)Cl
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1ccccc1c1nc[nH]c1
InChI	1/C23H20ClF2N7O2/c24-19-11-30-21(31-13-23(25,26)18-7-3-4-8-28-18)22(35)33(19)12-20(34)29-9-15-5-1-2-6-16(15)17-10-27-14-32-17/h1-8,10-11,14H,9,12-13H2,(H,27,32)(H,29,34)(H,30,31)/f/h27,29,31H
InChI_3D	1S/C23H20ClF2N7O2/c24-19-11-30-21(31-13-23(25,26)18-7-3-4-8-28-18)22(35)33(19)12-20(34)29-9-15-5-1-2-6-16(15)17-10-27-14-32-17/h1-8,10-11,14H,9,12-13H2,(H,27,32)(H,29,34)(H,30,31)
AuxInfo	1/1/N:2,1,3,4,6,5,7,8,20,9,15,21,22,10,12,11,13,14,16,19,17,18,23,35,33,34,27,24,30,26,29,25,28,32,31/E:(25,26)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d9s11;d7;;d15;;s17;;s12;s19;;s14s22;d8s14;d10s13;s15d17;s9s10;s16s18s21;s17s22;s19s20;d18;d19;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s20;s20;s21;s21;s22;s22;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;7.9039,-2.5419,0;9.3813,-3.2054,0;6.9252,-4.0319,0;6.0585,-3.5228,0;7.7935,-3.5358,0;.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;8.707,-3.946,0;5.2027,2.9887,0;8.8822,-2.3337,0;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;7.5332,-2.2063,0;9.8783,-3.2599,0;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;9.0863,-1.8773,0;3.4715,3.495,0;6.4951,-1.2735,0;
Duplicates	CHEMBL103522_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103522_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103522_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103522_t0.sdf