CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193754 (2536292)

Formula C₂₀H₁₇ClFN₇O₂

MW 441.85

InChIKey YQJQKYLKEADJLB-RRDFEBQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

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 3.83

logP 4.5169

PSA 105.99

MR 115.004

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.29697

PM7_Total_Energy_ev -5309.84133

PM7_Electronic_Energy_ev -40658.54921

PM7_Dipole_Debye 2.72194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 437.45

PM7_COSMO_Volue_cubic_ang 475.7

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.1666380080533534

OPENEYE_Name 1-(2-chloro-6-methoxy-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)OC)F

Canonical_SMILES COc1cc(NC(=O)NNc2cc(c3ccc(cc3)F)c3c(n2)n(C)nc3)cc(n1)Cl

InChI 1/C20H17ClFN7O2/c1-29-19-15(10-23-29)14(11-3-5-12(22)6-4-11)9-17(26-19)27-28-20(30)24-13-7-16(21)25-18(8-13)31-2/h3-10H,1-2H3,(H,26,27)(H2,24,25,28,30)/f/h24,27-28H

InChI_3D 1S/C20H17ClFN7O2/c1-29-19-15(10-23-29)14(11-3-5-12(22)6-4-11)9-17(26-19)27-28-20(30)24-13-7-16(21)25-18(8-13)31-2/h3-10H,1-2H3,(H,26,27)(H2,24,25,28,30)

AuxInfo 1/1/N:19,20,1,2,3,4,7,6,5,8,10,13,12,11,9,17,15,16,14,18,31,30,21,25,23,22,26,27,24,28,29/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;d8;s14d15;d16s17;s14s19s21;s12s18;s15;s18s26;d18;s16s20;s13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;3.0028,-2.2695,0;-4.3224,-4.5119,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;-5.1906,-4.0157,0;.868,4.5183,0;-6.9298,-1.013,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-4.0743,-4.0778,0;-4.5705,-4.946,0;-3.8883,-4.76,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;

Duplicates CHEMBL5193754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193754.sdf

Formula	C₂₀H₁₇ClFN₇O₂
MW	441.85
InChIKey	YQJQKYLKEADJLB-RRDFEBQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
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	3.83
logP	4.5169
PSA	105.99
MR	115.004
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.29697
PM7_Total_Energy_ev	-5309.84133
PM7_Electronic_Energy_ev	-40658.54921
PM7_Dipole_Debye	2.72194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	437.45
PM7_COSMO_Volue_cubic_ang	475.7
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.1666380080533534
OPENEYE_Name	1-(2-chloro-6-methoxy-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)OC)F
Canonical_SMILES	COc1cc(NC(=O)NNc2cc(c3ccc(cc3)F)c3c(n2)n(C)nc3)cc(n1)Cl
InChI	1/C20H17ClFN7O2/c1-29-19-15(10-23-29)14(11-3-5-12(22)6-4-11)9-17(26-19)27-28-20(30)24-13-7-16(21)25-18(8-13)31-2/h3-10H,1-2H3,(H,26,27)(H2,24,25,28,30)/f/h24,27-28H
InChI_3D	1S/C20H17ClFN7O2/c1-29-19-15(10-23-29)14(11-3-5-12(22)6-4-11)9-17(26-19)27-28-20(30)24-13-7-16(21)25-18(8-13)31-2/h3-10H,1-2H3,(H,26,27)(H2,24,25,28,30)
AuxInfo	1/1/N:19,20,1,2,3,4,7,6,5,8,10,13,12,11,9,17,15,16,14,18,31,30,21,25,23,22,26,27,24,28,29/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;d8;s14d15;d16s17;s14s19s21;s12s18;s15;s18s26;d18;s16s20;s13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;3.0028,-2.2695,0;-4.3224,-4.5119,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;-5.1906,-4.0157,0;.868,4.5183,0;-6.9298,-1.013,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-4.0743,-4.0778,0;-4.5705,-4.946,0;-3.8883,-4.76,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5193754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193754.sdf