CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187701 (2529629)

Formula C₁₈H₁₅FN₄O₂

MW 338.34

InChIKey BXGPUXJGLSFASE-GJCIOOLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

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 2.72

logP 4.9664

PSA 89.27

MR 93.8368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.67832

PM7_Total_Energy_ev -4213.64292

PM7_Electronic_Energy_ev -28356.16797

PM7_Dipole_Debye 6.14054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 355.26

PM7_COSMO_Volue_cubic_ang 381.14

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.531854501216545

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

SMILES c1cc(cc(c1)F)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)N

Canonical_SMILES O=C(Nc1cccc(c1)F)Nc1ccc(cc1)Oc1ccc(nc1)N

InChI 1/C18H15FN4O2/c19-12-2-1-3-14(10-12)23-18(24)22-13-4-6-15(7-5-13)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2

InChI_3D 1S/C18H15FN4O2/c19-12-2-1-3-14(10-12)23-18(24)22-13-4-6-15(7-5-13)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)

AuxInfo 1/1/N:1,8,2,3,4,5,6,7,9,10,11,16,12,13,14,15,17,18,25,20,19,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;;;s3d4;s2d10;s5d6;s7d11;d8s10;s9;;s11d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;/rC:-.8766,-8.2642,0;-.012,-7.7617,0;.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-1.7471,-7.7616,0;-.8675,.4975,0;-.8796,-6.259,0;.8675,1.5027,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-1.753,-6.7565,0;-.8675,1.5027,0;.8591,-5.2629,0;0,2.0104,0;-1.735,2.0001,0;1.7259,-4.7642,0;.8577,-6.2629,0;-.0062,-4.7616,0;1.7328,-.0038,0;-2.619,-6.2565,0;-.8758,-8.7642,0;.4211,-8.0117,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-2.1794,-8.0129,0;-1.3001,.2469,0;-.8781,-5.759,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.1585,-5.0148,0;1.2903,-6.5135,0;

Duplicates CHEMBL5187701

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187701.sdf

Formula	C₁₈H₁₅FN₄O₂
MW	338.34
InChIKey	BXGPUXJGLSFASE-GJCIOOLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
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	2.72
logP	4.9664
PSA	89.27
MR	93.8368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.67832
PM7_Total_Energy_ev	-4213.64292
PM7_Electronic_Energy_ev	-28356.16797
PM7_Dipole_Debye	6.14054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	355.26
PM7_COSMO_Volue_cubic_ang	381.14
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.531854501216545
OPENEYE_Name	1-[4-[(6-amino-3-pyridyl)oxy]phenyl]-3-(3-fluorophenyl)urea
SMILES	c1cc(cc(c1)F)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)N
Canonical_SMILES	O=C(Nc1cccc(c1)F)Nc1ccc(cc1)Oc1ccc(nc1)N
InChI	1/C18H15FN4O2/c19-12-2-1-3-14(10-12)23-18(24)22-13-4-6-15(7-5-13)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C18H15FN4O2/c19-12-2-1-3-14(10-12)23-18(24)22-13-4-6-15(7-5-13)25-16-8-9-17(20)21-11-16/h1-11H,(H2,20,21)(H2,22,23,24)
AuxInfo	1/1/N:1,8,2,3,4,5,6,7,9,10,11,16,12,13,14,15,17,18,25,20,19,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;;;s3d4;s2d10;s5d6;s7d11;d8s10;s9;;s11d17;s17;s12s18;s13s18;d18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;/rC:-.8766,-8.2642,0;-.012,-7.7617,0;.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-1.7471,-7.7616,0;-.8675,.4975,0;-.8796,-6.259,0;.8675,1.5027,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-1.753,-6.7565,0;-.8675,1.5027,0;.8591,-5.2629,0;0,2.0104,0;-1.735,2.0001,0;1.7259,-4.7642,0;.8577,-6.2629,0;-.0062,-4.7616,0;1.7328,-.0038,0;-2.619,-6.2565,0;-.8758,-8.7642,0;.4211,-8.0117,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-2.1794,-8.0129,0;-1.3001,.2469,0;-.8781,-5.759,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.1585,-5.0148,0;1.2903,-6.5135,0;
Duplicates	CHEMBL5187701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187701.sdf