CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187214 (2529112)

Formula C₂₀H₁₈ClN₇O₂

MW 423.86

InChIKey JMFZSAQGIFJHIY-FZOBDFPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

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 3.7

logP 4.3778

PSA 105.99

MR 115.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.26528

PM7_Total_Energy_ev -4857.62617

PM7_Electronic_Energy_ev -38241.82756

PM7_Dipole_Debye 3.81836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 430.25

PM7_COSMO_Volue_cubic_ang 467.37

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 2.998284119417963

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

SMILES c1ccc(cc1)c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)OC

Canonical_SMILES COc1cc(NC(=O)NNc2cc(c3ccccc3)c3c(n2)n(C)nc3)cc(n1)Cl

InChI 1/C20H18ClN7O2/c1-28-19-15(11-22-28)14(12-6-4-3-5-7-12)10-17(25-19)26-27-20(29)23-13-8-16(21)24-18(9-13)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,29)/f/h23,26-27H

InChI_3D 1S/C20H18ClN7O2/c1-28-19-15(11-22-28)14(12-6-4-3-5-7-12)10-17(25-19)26-27-20(29)23-13-8-16(21)24-18(9-13)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,29)

AuxInfo 1/1/N:19,20,1,2,3,4,5,8,7,6,9,11,13,12,10,17,15,16,14,18,30,21,25,23,22,26,27,24,28,29/E:(4,5)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s9;d4s5;d6s10s11;d7s8;d10;s6;s7;d8;;;;d9;s14d15;d16s17;s14s19s21;s13s18;s15;s18s26;d18;s16s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:.868,3.5183,0;1.7355,3.0208,0;.0005,3.0208,0;1.7355,2.0156,0;.0005,2.0156,0;;-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;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;-6.9298,-1.013,0;.868,4.0183,0;2.1681,3.2714,0;-.4321,3.2714,0;2.1692,1.7669,0;-.4332,1.7669,0;-.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 CHEMBL5187214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187214.sdf

Formula	C₂₀H₁₈ClN₇O₂
MW	423.86
InChIKey	JMFZSAQGIFJHIY-FZOBDFPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
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	3.7
logP	4.3778
PSA	105.99
MR	115.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.26528
PM7_Total_Energy_ev	-4857.62617
PM7_Electronic_Energy_ev	-38241.82756
PM7_Dipole_Debye	3.81836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	430.25
PM7_COSMO_Volue_cubic_ang	467.37
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	2.998284119417963
OPENEYE_Name	1-(2-chloro-6-methoxy-4-pyridyl)-3-[(1-methyl-4-phenyl-pyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILES	c1ccc(cc1)c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)OC
Canonical_SMILES	COc1cc(NC(=O)NNc2cc(c3ccccc3)c3c(n2)n(C)nc3)cc(n1)Cl
InChI	1/C20H18ClN7O2/c1-28-19-15(11-22-28)14(12-6-4-3-5-7-12)10-17(25-19)26-27-20(29)23-13-8-16(21)24-18(9-13)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,29)/f/h23,26-27H
InChI_3D	1S/C20H18ClN7O2/c1-28-19-15(11-22-28)14(12-6-4-3-5-7-12)10-17(25-19)26-27-20(29)23-13-8-16(21)24-18(9-13)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,29)
AuxInfo	1/1/N:19,20,1,2,3,4,5,8,7,6,9,11,13,12,10,17,15,16,14,18,30,21,25,23,22,26,27,24,28,29/E:(4,5)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s9;d4s5;d6s10s11;d7s8;d10;s6;s7;d8;;;;d9;s14d15;d16s17;s14s19s21;s13s18;s15;s18s26;d18;s16s20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s25;s26;s27;/rC:.868,3.5183,0;1.7355,3.0208,0;.0005,3.0208,0;1.7355,2.0156,0;.0005,2.0156,0;;-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;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;-6.9298,-1.013,0;.868,4.0183,0;2.1681,3.2714,0;-.4321,3.2714,0;2.1692,1.7669,0;-.4332,1.7669,0;-.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	CHEMBL5187214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187214.sdf