CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186491 (2528344)

Formula C₁₉H₁₇ClN₄O₂

MW 368.82

InChIKey VXFPKKKEEUATLF-PJXJJTHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.7891

PSA 89.27

MR 103.855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.88391

PM7_Total_Energy_ev -4165.13741

PM7_Electronic_Energy_ev -29791.06879

PM7_Dipole_Debye 3.53116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 383.75

PM7_COSMO_Volue_cubic_ang 413.79

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.5094720466699076

OPENEYE_Name 1-[4-[(6-amino-3-pyridyl)oxy]phenyl]-3-(3-chloro-4-methyl-phenyl)urea

SMILES c1cc(cc(c1C)Cl)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)N

Canonical_SMILES O=C(Nc1ccc(c(c1)Cl)C)Nc1ccc(cc1)Oc1ccc(nc1)N

InChI 1/C19H17ClN4O2/c1-12-2-3-14(10-17(12)20)24-19(25)23-13-4-6-15(7-5-13)26-16-8-9-18(21)22-11-16/h2-11H,1H3,(H2,21,22)(H2,23,24,25)/f/h23-24H,21H2

InChI_3D 1S/C19H17ClN4O2/c1-12-2-3-14(10-17(12)20)24-19(25)23-13-4-6-15(7-5-13)26-16-8-9-18(21)22-11-16/h2-11H,1H3,(H2,21,22)(H2,23,24,25)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,21,20,22,23,24,25/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;s3d4;s2d9;s5d6;s7d10;s9d11;s8;;s11;s10d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s21;s22;s23;/rC:4.3193,-7.5217,0;3.4561,-7.0167,0;.8617,-2.5154,0;2.5967,-2.5179,0;.8631,-1.5102,0;2.5981,-1.5127,0;;-.8675,.4975,0;4.3281,-5.5166,0;.8675,1.5027,0;5.1913,-7.0217,0;1.7284,-3.0142,0;3.4561,-6.0167,0;1.7313,-1.0038,0;.8675,.4975,0;5.2001,-6.0165,0;-.8675,1.5027,0;2.5923,-4.5154,0;6.0543,-7.5267,0;0,2.0104,0;-1.735,2.0001,0;1.727,-4.0142,0;2.5908,-5.5154,0;3.459,-4.0167,0;1.7328,-.0038,0;6.0676,-5.5191,0;4.3171,-8.0217,0;3.0224,-7.2654,0;.4286,-2.7654,0;3.0289,-2.7692,0;.4297,-1.2608,0;3.0322,-1.2646,0;0,-.5,0;-1.3001,.2469,0;4.3281,-5.0166,0;1.3012,1.7514,0;5.8018,-7.9583,0;6.3069,-7.0952,0;6.4859,-7.7792,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.2936,-4.2635,0;2.1575,-5.7648,0;

Duplicates CHEMBL5186491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186491.sdf

Formula	C₁₉H₁₇ClN₄O₂
MW	368.82
InChIKey	VXFPKKKEEUATLF-PJXJJTHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.7891
PSA	89.27
MR	103.855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.88391
PM7_Total_Energy_ev	-4165.13741
PM7_Electronic_Energy_ev	-29791.06879
PM7_Dipole_Debye	3.53116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	383.75
PM7_COSMO_Volue_cubic_ang	413.79
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.5094720466699076
OPENEYE_Name	1-[4-[(6-amino-3-pyridyl)oxy]phenyl]-3-(3-chloro-4-methyl-phenyl)urea
SMILES	c1cc(cc(c1C)Cl)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)N
Canonical_SMILES	O=C(Nc1ccc(c(c1)Cl)C)Nc1ccc(cc1)Oc1ccc(nc1)N
InChI	1/C19H17ClN4O2/c1-12-2-3-14(10-17(12)20)24-19(25)23-13-4-6-15(7-5-13)26-16-8-9-18(21)22-11-16/h2-11H,1H3,(H2,21,22)(H2,23,24,25)/f/h23-24H,21H2
InChI_3D	1S/C19H17ClN4O2/c1-12-2-3-14(10-17(12)20)24-19(25)23-13-4-6-15(7-5-13)26-16-8-9-18(21)22-11-16/h2-11H,1H3,(H2,21,22)(H2,23,24,25)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,26,21,20,22,23,24,25/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;s3d4;s2d9;s5d6;s7d10;s9d11;s8;;s11;s10d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s21;s22;s23;/rC:4.3193,-7.5217,0;3.4561,-7.0167,0;.8617,-2.5154,0;2.5967,-2.5179,0;.8631,-1.5102,0;2.5981,-1.5127,0;;-.8675,.4975,0;4.3281,-5.5166,0;.8675,1.5027,0;5.1913,-7.0217,0;1.7284,-3.0142,0;3.4561,-6.0167,0;1.7313,-1.0038,0;.8675,.4975,0;5.2001,-6.0165,0;-.8675,1.5027,0;2.5923,-4.5154,0;6.0543,-7.5267,0;0,2.0104,0;-1.735,2.0001,0;1.727,-4.0142,0;2.5908,-5.5154,0;3.459,-4.0167,0;1.7328,-.0038,0;6.0676,-5.5191,0;4.3171,-8.0217,0;3.0224,-7.2654,0;.4286,-2.7654,0;3.0289,-2.7692,0;.4297,-1.2608,0;3.0322,-1.2646,0;0,-.5,0;-1.3001,.2469,0;4.3281,-5.0166,0;1.3012,1.7514,0;5.8018,-7.9583,0;6.3069,-7.0952,0;6.4859,-7.7792,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.2936,-4.2635,0;2.1575,-5.7648,0;
Duplicates	CHEMBL5186491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186491.sdf