CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188818 (2530813)

Formula C₂₂H₁₇Cl₂F₂N₉O₂

MW 548.34

InChIKey PPFGHJKHJFCUEV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.79

logP 2.9184

PSA 117.45

MR 133.13

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.89259

PM7_Total_Energy_ev -6660.07431

PM7_Electronic_Energy_ev -59539.1296

PM7_Dipole_Debye 5.6186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 462.87

PM7_COSMO_Volue_cubic_ang 565.65

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 3.1707530491846745

OPENEYE_Name 1-[(5-chloro-2,4-difluoro-phenyl)methyl]-6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione

SMILES c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(cc4F)F)Cl)Cc5ncn(n5)C)Cl)C

Canonical_SMILES Cn1cnc(n1)Cn1c(=O)nc(n(c1=O)Cc1cc(Cl)c(cc1F)F)Nc1cc2cn(nc2cc1Cl)C

InChI 1/C22H17Cl2F2N9O2/c1-32-7-12-4-18(14(24)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-13(23)16(26)6-15(11)25/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)/f/h28H

InChI_3D 1S/C22H17Cl2F2N9O2/c1-32-7-12-4-18(14(24)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-13(23)16(26)6-15(11)25/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)

AuxInfo 1/1/N:19,20,2,1,3,4,5,21,22,6,8,7,13,14,11,12,9,10,15,16,17,18,36,37,34,35,23,31,26,24,25,27,28,29,30,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClClHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;d2;s3s7;d1;d4s8;s4;s2d12;d3s10;;;;;;;s8;s15;d6s15;d9;d15;d16s17;s5s19s24;s6s20s25;s16s18s21;s17s18s22;s10s16;d17;d18;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s31;/rC:.868,-.4979,0;-3.474,-3.0113,0;.868,1.5137,0;-1.7361,-4.0114,0;2.6938,-.3126,0;-6.2728,3.2165,0;1.736,-.0013,0;-2.6034,-2.5088,0;1.736,1.0058,0;;-1.7389,-3.0114,0;-2.6067,-4.5139,0;-3.48,-4.0164,0;0,1.0058,0;-5.1945,2.0106,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;4.2858,.5023,0;-7.7747,2.2552,0;-2.6019,-1.5088,0;-4.33,1.5081,0;-5.295,3.0071,0;2.6938,1.3168,0;-6.1102,1.6049,0;-1.7305,1.0028,0;3.2858,.5022,0;-6.7796,2.354,0;-2.6003,-.5088,0;-3.4655,1.0055,0;-.8653,-.5012,0;-2.5957,2.5016,0;-4.3353,-.4958,0;-.8728,-2.5115,0;-2.6038,-5.5139,0;-4.3461,-4.5163,0;-.8675,1.5033,0;.8677,-.9979,0;-3.9063,-2.76,0;.868,2.0137,0;-1.3027,-4.2608,0;2.8483,-.7881,0;-6.474,3.6742,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-7.7253,1.7577,0;-7.8241,2.7528,0;-8.2722,2.2058,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-4.5813,1.0758,0;-4.0787,1.9403,0;-.8646,-1.0012,0;

Duplicates CHEMBL5188818

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188818.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188818.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188818.sdf

Formula	C₂₂H₁₇Cl₂F₂N₉O₂
MW	548.34
InChIKey	PPFGHJKHJFCUEV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.79
logP	2.9184
PSA	117.45
MR	133.13
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.89259
PM7_Total_Energy_ev	-6660.07431
PM7_Electronic_Energy_ev	-59539.1296
PM7_Dipole_Debye	5.6186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	462.87
PM7_COSMO_Volue_cubic_ang	565.65
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	3.1707530491846745
OPENEYE_Name	1-[(5-chloro-2,4-difluoro-phenyl)methyl]-6-[(6-chloro-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazine-2,4-dione
SMILES	c1c2cn(nc2cc(c1Nc3nc(=O)n(c(=O)n3Cc4cc(c(cc4F)F)Cl)Cc5ncn(n5)C)Cl)C
Canonical_SMILES	Cn1cnc(n1)Cn1c(=O)nc(n(c1=O)Cc1cc(Cl)c(cc1F)F)Nc1cc2cn(nc2cc1Cl)C
InChI	1/C22H17Cl2F2N9O2/c1-32-7-12-4-18(14(24)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-13(23)16(26)6-15(11)25/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)/f/h28H
InChI_3D	1S/C22H17Cl2F2N9O2/c1-32-7-12-4-18(14(24)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-13(23)16(26)6-15(11)25/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
AuxInfo	1/1/N:19,20,2,1,3,4,5,21,22,6,8,7,13,14,11,12,9,10,15,16,17,18,36,37,34,35,23,31,26,24,25,27,28,29,30,32,33/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClClHHHHHHHHHHHHHHHHH/rB:;;;;;s1d5;d2;s3s7;d1;d4s8;s4;s2d12;d3s10;;;;;;;s8;s15;d6s15;d9;d15;d16s17;s5s19s24;s6s20s25;s16s18s21;s17s18s22;s10s16;d17;d18;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s31;/rC:.868,-.4979,0;-3.474,-3.0113,0;.868,1.5137,0;-1.7361,-4.0114,0;2.6938,-.3126,0;-6.2728,3.2165,0;1.736,-.0013,0;-2.6034,-2.5088,0;1.736,1.0058,0;;-1.7389,-3.0114,0;-2.6067,-4.5139,0;-3.48,-4.0164,0;0,1.0058,0;-5.1945,2.0106,0;-1.732,-.0024,0;-2.5972,1.5016,0;-3.467,.0003,0;4.2858,.5023,0;-7.7747,2.2552,0;-2.6019,-1.5088,0;-4.33,1.5081,0;-5.295,3.0071,0;2.6938,1.3168,0;-6.1102,1.6049,0;-1.7305,1.0028,0;3.2858,.5022,0;-6.7796,2.354,0;-2.6003,-.5088,0;-3.4655,1.0055,0;-.8653,-.5012,0;-2.5957,2.5016,0;-4.3353,-.4958,0;-.8728,-2.5115,0;-2.6038,-5.5139,0;-4.3461,-4.5163,0;-.8675,1.5033,0;.8677,-.9979,0;-3.9063,-2.76,0;.868,2.0137,0;-1.3027,-4.2608,0;2.8483,-.7881,0;-6.474,3.6742,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-7.7253,1.7577,0;-7.8241,2.7528,0;-8.2722,2.2058,0;-3.1019,-1.508,0;-2.1019,-1.5096,0;-4.5813,1.0758,0;-4.0787,1.9403,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5188818
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188818.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188818.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188818.sdf