CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190752 (2533009)

Formula C₁₉H₁₅F₃N₄O₂

MW 388.35

InChIKey MBIXOXMOHXFUFZ-OLRSVKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

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 3.49

logP 5.8461

PSA 89.27

MR 98.8808

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.98986

PM7_Total_Energy_ev -5268.51969

PM7_Electronic_Energy_ev -34894.04984

PM7_Dipole_Debye 3.65869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 387.18

PM7_COSMO_Volue_cubic_ang 418.1

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.899229047980757

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

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

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

InChI 1/C19H15F3N4O2/c20-19(21,22)12-2-1-3-14(10-12)26-18(27)25-13-4-6-15(7-5-13)28-16-8-9-17(23)24-11-16/h1-11H,(H2,23,24)(H2,25,26,27)/f/h25-26H,23H2

InChI_3D 1S/C19H15F3N4O2/c20-19(21,22)12-2-1-3-14(10-12)26-18(27)25-13-4-6-15(7-5-13)28-16-8-9-17(23)24-11-16/h1-11H,(H2,23,24)(H2,25,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,26,27,28,21,20,22,23,24,25/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;;s2d10;s4d5;d3s10;s6d7;s8d11;s9;;s12;s11d17;s17;s13s18;s14s18;d18;s15s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s23;/rC:-1.753,-6.7643,0;-1.7516,-7.7643,0;-.8818,-6.2629,0;.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8675,.4975,0;-.0164,-7.7668,0;.8675,1.5027,0;-.8877,-8.2681,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;.8591,-5.2629,0;-.8906,-9.2681,0;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;.1094,-9.271,0;-1.8906,-9.2652,0;-.8935,-10.2681,0;-2.186,-6.5143,0;-2.1849,-8.0137,0;-.8825,-5.7629,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-1.3001,.2469,0;.4155,-8.0187,0;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 CHEMBL5190752

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190752.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190752.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190752.sdf

Formula	C₁₉H₁₅F₃N₄O₂
MW	388.35
InChIKey	MBIXOXMOHXFUFZ-OLRSVKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
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	3.49
logP	5.8461
PSA	89.27
MR	98.8808
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.98986
PM7_Total_Energy_ev	-5268.51969
PM7_Electronic_Energy_ev	-34894.04984
PM7_Dipole_Debye	3.65869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	387.18
PM7_COSMO_Volue_cubic_ang	418.1
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.899229047980757
OPENEYE_Name	1-[4-[(6-amino-3-pyridyl)oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)N)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccc(nc1)N
InChI	1/C19H15F3N4O2/c20-19(21,22)12-2-1-3-14(10-12)26-18(27)25-13-4-6-15(7-5-13)28-16-8-9-17(23)24-11-16/h1-11H,(H2,23,24)(H2,25,26,27)/f/h25-26H,23H2
InChI_3D	1S/C19H15F3N4O2/c20-19(21,22)12-2-1-3-14(10-12)26-18(27)25-13-4-6-15(7-5-13)28-16-8-9-17(23)24-11-16/h1-11H,(H2,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,26,27,28,21,20,22,23,24,25/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;;s2d10;s4d5;d3s10;s6d7;s8d11;s9;;s12;s11d17;s17;s13s18;s14s18;d18;s15s16;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s23;/rC:-1.753,-6.7643,0;-1.7516,-7.7643,0;-.8818,-6.2629,0;.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8675,.4975,0;-.0164,-7.7668,0;.8675,1.5027,0;-.8877,-8.2681,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;.8591,-5.2629,0;-.8906,-9.2681,0;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;.1094,-9.271,0;-1.8906,-9.2652,0;-.8935,-10.2681,0;-2.186,-6.5143,0;-2.1849,-8.0137,0;-.8825,-5.7629,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-1.3001,.2469,0;.4155,-8.0187,0;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	CHEMBL5190752
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190752.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190752.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190752.sdf