CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189059 (2531092)

Formula C₁₉H₁₈N₄O₃

MW 350.38

InChIKey PLSWMQVPVCSLOE-GJCIOOLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.8359

PSA 98.5

MR 100.371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.17738

PM7_Total_Energy_ev -4206.28978

PM7_Electronic_Energy_ev -29913.08038

PM7_Dipole_Debye 6.15221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 377.52

PM7_COSMO_Volue_cubic_ang 404.16

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.3378649706457924

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

SMILES c1cc(ccc1NC(=O)Nc2ccc(cc2)OC)Oc3ccc(nc3)N

Canonical_SMILES COc1ccc(cc1)NC(=O)Nc1ccc(cc1)Oc1ccc(nc1)N

InChI 1/C19H18N4O3/c1-25-15-6-2-13(3-7-15)22-19(24)23-14-4-8-16(9-5-14)26-17-10-11-18(20)21-12-17/h2-12H,1H3,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2

InChI_3D 1S/C19H18N4O3/c1-25-15-6-2-13(3-7-15)22-19(24)23-14-4-8-16(9-5-14)26-17-10-11-18(20)21-12-17/h2-12H,1H3,(H2,20,21)(H2,22,23,24)

AuxInfo 1/1/N:19,3,4,1,2,7,8,5,6,9,10,11,13,12,15,14,16,17,18,21,20,23,22,24,26,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s10;;;s11d17;s17;s12s18;s13s18;d18;s14s16;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s21;s21;s22;s23;/rC:4.1283,2.3755,0;4.9936,.8717,0;9.3215,2.368,0;8.4519,.8667,0;3.257,1.8742,0;4.1223,.3704,0;10.1913,1.8641,0;9.3217,.3628,0;;-.8675,.4975,0;.8675,1.5027,0;4.9921,1.8717,0;8.4562,1.8667,0;3.2496,.869,0;10.1958,.859,0;.8675,.4975,0;-.8675,1.5027,0;6.7242,1.8692,0;11.9279,.8565,0;0,2.0104,0;-1.735,2.0001,0;5.8589,2.3705,0;7.5909,2.3679,0;6.7227,.8692,0;1.7328,-.0038,0;11.0611,.3577,0;4.1297,2.8755,0;5.4266,.6217,0;9.3215,2.868,0;8.0181,.6179,0;2.8251,2.1261,0;4.1231,-.1296,0;10.624,2.1148,0;9.3195,-.1372,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;11.6785,1.2898,0;12.1772,.4231,0;12.3612,1.1058,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.8596,2.8705,0;7.5916,2.8679,0;

Duplicates CHEMBL5189059

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189059.sdf

Formula	C₁₉H₁₈N₄O₃
MW	350.38
InChIKey	PLSWMQVPVCSLOE-GJCIOOLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.8359
PSA	98.5
MR	100.371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.17738
PM7_Total_Energy_ev	-4206.28978
PM7_Electronic_Energy_ev	-29913.08038
PM7_Dipole_Debye	6.15221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	377.52
PM7_COSMO_Volue_cubic_ang	404.16
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.3378649706457924
OPENEYE_Name	1-[4-[(6-amino-3-pyridyl)oxy]phenyl]-3-(4-methoxyphenyl)urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(cc2)OC)Oc3ccc(nc3)N
Canonical_SMILES	COc1ccc(cc1)NC(=O)Nc1ccc(cc1)Oc1ccc(nc1)N
InChI	1/C19H18N4O3/c1-25-15-6-2-13(3-7-15)22-19(24)23-14-4-8-16(9-5-14)26-17-10-11-18(20)21-12-17/h2-12H,1H3,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C19H18N4O3/c1-25-15-6-2-13(3-7-15)22-19(24)23-14-4-8-16(9-5-14)26-17-10-11-18(20)21-12-17/h2-12H,1H3,(H2,20,21)(H2,22,23,24)
AuxInfo	1/1/N:19,3,4,1,2,7,8,5,6,9,10,11,13,12,15,14,16,17,18,21,20,23,22,24,26,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s10;;;s11d17;s17;s12s18;s13s18;d18;s14s16;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s21;s21;s22;s23;/rC:4.1283,2.3755,0;4.9936,.8717,0;9.3215,2.368,0;8.4519,.8667,0;3.257,1.8742,0;4.1223,.3704,0;10.1913,1.8641,0;9.3217,.3628,0;;-.8675,.4975,0;.8675,1.5027,0;4.9921,1.8717,0;8.4562,1.8667,0;3.2496,.869,0;10.1958,.859,0;.8675,.4975,0;-.8675,1.5027,0;6.7242,1.8692,0;11.9279,.8565,0;0,2.0104,0;-1.735,2.0001,0;5.8589,2.3705,0;7.5909,2.3679,0;6.7227,.8692,0;1.7328,-.0038,0;11.0611,.3577,0;4.1297,2.8755,0;5.4266,.6217,0;9.3215,2.868,0;8.0181,.6179,0;2.8251,2.1261,0;4.1231,-.1296,0;10.624,2.1148,0;9.3195,-.1372,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;11.6785,1.2898,0;12.1772,.4231,0;12.3612,1.1058,0;-2.1673,1.7489,0;-1.7365,2.5001,0;5.8596,2.8705,0;7.5916,2.8679,0;
Duplicates	CHEMBL5189059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189059.sdf