CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197394 (2540263)

Formula C₂₃H₂₄ClFN₈O

MW 482.95

InChIKey VMXCURLSMIISBW-MHOQKGKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.3545

PSA 100

MR 132.333

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.08813

PM7_Total_Energy_ev -5664.26831

PM7_Electronic_Energy_ev -47809.28251

PM7_Dipole_Debye 1.99494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 486.92

PM7_COSMO_Volue_cubic_ang 550.51

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.0182204188481676

OPENEYE_Name 1-[2-chloro-6-(diethylamino)-4-pyridyl]-3-[[4-(4-fluorophenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea

SMILES c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)N(CC)CC)F

Canonical_SMILES CCN(c1cc(NC(=O)NNc2cc(c3ccc(cc3)F)c3c(n2)n(C)nc3)cc(n1)Cl)CC

InChI 1/C23H24ClFN8O/c1-4-33(5-2)21-11-16(10-19(24)28-21)27-23(34)31-30-20-12-17(14-6-8-15(25)9-7-14)18-13-26-32(3)22(18)29-20/h6-13H,4-5H2,1-3H3,(H,29,30)(H2,27,28,31,34)/f/h27,30-31H

InChI_3D 1S/C23H24ClFN8O/c1-4-33(5-2)21-11-16(10-19(24)28-21)27-23(34)31-30-20-12-17(14-6-8-15(25)9-7-14)18-13-26-32(3)22(18)29-20/h6-13H,4-5H2,1-3H3,(H,29,30)(H2,27,28,31,34)

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,4,7,6,5,8,10,13,12,11,9,17,15,16,14,18,34,33,24,28,26,25,29,30,27,31,32/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;;s19;s20;d8;s14d15;d16s17;s14s21s24;s12s18;s15;s18s29;s16s22s23;d18;s13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s30;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-3.4585,-4.0081,0;-2.5889,-5.5095,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-2.5932,-4.5094,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-4.3283,-4.5119,0;-3.4587,-6.0133,0;-1.7292,-3.0082,0;-5.1904,-2.0106,0;-6.9271,-5.0079,0;3.0028,-2.2695,0;-5.192,-3.0106,0;-6.0603,-4.5093,0;3.2858,-.5036,0;.868,-1.5037,0;-4.3328,-5.5171,0;2.6938,-1.3184,0;-1.7278,-4.0082,0;-.8653,-1.507,0;-.8639,-2.507,0;-5.1935,-4.0106,0;-2.596,-2.5094,0;.868,4.5183,0;-3.4543,-7.0133,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.4584,-3.5081,0;-2.1551,-5.7582,0;2.8483,.7865,0;-4.6904,-2.0114,0;-5.6904,-2.0098,0;-5.1897,-1.5106,0;-7.1765,-4.5745,0;-6.6778,-5.4413,0;-7.3605,-5.2573,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-5.692,-3.0098,0;-4.692,-3.0114,0;-5.811,-4.9427,0;-6.3097,-4.0759,0;-1.2945,-4.2576,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;

Duplicates CHEMBL5197394

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197394.sdf

Formula	C₂₃H₂₄ClFN₈O
MW	482.95
InChIKey	VMXCURLSMIISBW-MHOQKGKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.3545
PSA	100
MR	132.333
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.08813
PM7_Total_Energy_ev	-5664.26831
PM7_Electronic_Energy_ev	-47809.28251
PM7_Dipole_Debye	1.99494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	486.92
PM7_COSMO_Volue_cubic_ang	550.51
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.0182204188481676
OPENEYE_Name	1-[2-chloro-6-(diethylamino)-4-pyridyl]-3-[[4-(4-fluorophenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILES	c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)N(CC)CC)F
Canonical_SMILES	CCN(c1cc(NC(=O)NNc2cc(c3ccc(cc3)F)c3c(n2)n(C)nc3)cc(n1)Cl)CC
InChI	1/C23H24ClFN8O/c1-4-33(5-2)21-11-16(10-19(24)28-21)27-23(34)31-30-20-12-17(14-6-8-15(25)9-7-14)18-13-26-32(3)22(18)29-20/h6-13H,4-5H2,1-3H3,(H,29,30)(H2,27,28,31,34)/f/h27,30-31H
InChI_3D	1S/C23H24ClFN8O/c1-4-33(5-2)21-11-16(10-19(24)28-21)27-23(34)31-30-20-12-17(14-6-8-15(25)9-7-14)18-13-26-32(3)22(18)29-20/h6-13H,4-5H2,1-3H3,(H,29,30)(H2,27,28,31,34)
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,4,7,6,5,8,10,13,12,11,9,17,15,16,14,18,34,33,24,28,26,25,29,30,27,31,32/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;;s19;s20;d8;s14d15;d16s17;s14s21s24;s12s18;s15;s18s29;s16s22s23;d18;s13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;s30;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-3.4585,-4.0081,0;-2.5889,-5.5095,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-2.5932,-4.5094,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-4.3283,-4.5119,0;-3.4587,-6.0133,0;-1.7292,-3.0082,0;-5.1904,-2.0106,0;-6.9271,-5.0079,0;3.0028,-2.2695,0;-5.192,-3.0106,0;-6.0603,-4.5093,0;3.2858,-.5036,0;.868,-1.5037,0;-4.3328,-5.5171,0;2.6938,-1.3184,0;-1.7278,-4.0082,0;-.8653,-1.507,0;-.8639,-2.507,0;-5.1935,-4.0106,0;-2.596,-2.5094,0;.868,4.5183,0;-3.4543,-7.0133,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.4584,-3.5081,0;-2.1551,-5.7582,0;2.8483,.7865,0;-4.6904,-2.0114,0;-5.6904,-2.0098,0;-5.1897,-1.5106,0;-7.1765,-4.5745,0;-6.6778,-5.4413,0;-7.3605,-5.2573,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-5.692,-3.0098,0;-4.692,-3.0114,0;-5.811,-4.9427,0;-6.3097,-4.0759,0;-1.2945,-4.2576,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;
Duplicates	CHEMBL5197394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197394.sdf