CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195828 (2538564)

Formula C₂₃H₂₃ClFN₇O₂

MW 483.93

InChIKey YOGLJAMOZBRULJ-MHOQKGKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.22

logP 5.6872

PSA 105.99

MR 129.425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.10791

PM7_Total_Energy_ev -5759.81293

PM7_Electronic_Energy_ev -46670.94871

PM7_Dipole_Debye 2.42026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 497.64

PM7_COSMO_Volue_cubic_ang 545.27

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.15561403122246

OPENEYE_Name 1-(2-butoxy-6-chloro-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)OCCCC)F

Canonical_SMILES CCCCOc1cc(NC(=O)NNc2cc(c3ccc(cc3)F)c3c(n2)n(C)nc3)cc(n1)Cl

InChI 1/C23H23ClFN7O2/c1-3-4-9-34-21-11-16(10-19(24)28-21)27-23(33)31-30-20-12-17(14-5-7-15(25)8-6-14)18-13-26-32(2)22(18)29-20/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H2,27,28,31,33)/f/h27,30-31H

InChI_3D 1S/C23H23ClFN7O2/c1-3-4-9-34-21-11-16(10-19(24)28-21)27-23(33)31-30-20-12-17(14-5-7-15(25)8-6-14)18-13-26-32(2)22(18)29-20/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H2,27,28,31,33)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,23,7,6,5,8,10,13,12,11,9,17,15,16,14,18,34,33,24,28,26,25,29,30,27,31,32/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;s19;s21;s22;d8;s14d15;d16s17;s14s20s24;s12s18;s15;s18s29;d18;s16s23;s13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;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;;-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;-1.7178,-6.0006,0;3.0028,-2.2695,0;-2.586,-5.5044,0;-3.4542,-5.0082,0;-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;-1.9659,-6.4347,0;-1.4697,-5.5665,0;-1.2837,-6.2487,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-2.3379,-5.0703,0;-2.8341,-5.9385,0;-3.2061,-4.5741,0;-3.7023,-5.4423,0;-4.0743,-4.0778,0;-4.5705,-4.946,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;

Duplicates CHEMBL5195828

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195828.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195828.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195828.sdf

Formula	C₂₃H₂₃ClFN₇O₂
MW	483.93
InChIKey	YOGLJAMOZBRULJ-MHOQKGKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.22
logP	5.6872
PSA	105.99
MR	129.425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.10791
PM7_Total_Energy_ev	-5759.81293
PM7_Electronic_Energy_ev	-46670.94871
PM7_Dipole_Debye	2.42026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	497.64
PM7_COSMO_Volue_cubic_ang	545.27
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.15561403122246
OPENEYE_Name	1-(2-butoxy-6-chloro-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)OCCCC)F
Canonical_SMILES	CCCCOc1cc(NC(=O)NNc2cc(c3ccc(cc3)F)c3c(n2)n(C)nc3)cc(n1)Cl
InChI	1/C23H23ClFN7O2/c1-3-4-9-34-21-11-16(10-19(24)28-21)27-23(33)31-30-20-12-17(14-5-7-15(25)8-6-14)18-13-26-32(2)22(18)29-20/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H2,27,28,31,33)/f/h27,30-31H
InChI_3D	1S/C23H23ClFN7O2/c1-3-4-9-34-21-11-16(10-19(24)28-21)27-23(33)31-30-20-12-17(14-5-7-15(25)8-6-14)18-13-26-32(2)22(18)29-20/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H2,27,28,31,33)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,23,7,6,5,8,10,13,12,11,9,17,15,16,14,18,34,33,24,28,26,25,29,30,27,31,32/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;s19;s21;s22;d8;s14d15;d16s17;s14s20s24;s12s18;s15;s18s29;d18;s16s23;s13;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;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;;-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;-1.7178,-6.0006,0;3.0028,-2.2695,0;-2.586,-5.5044,0;-3.4542,-5.0082,0;-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;-1.9659,-6.4347,0;-1.4697,-5.5665,0;-1.2837,-6.2487,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-2.3379,-5.0703,0;-2.8341,-5.9385,0;-3.2061,-4.5741,0;-3.7023,-5.4423,0;-4.0743,-4.0778,0;-4.5705,-4.946,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5195828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195828.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195828.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195828.sdf