CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105252 (5450)

Formula C₁₉H₁₆F₃N₃O₂

MW 375.35

InChIKey YHSHJMCQJBIORT-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.9615

PSA 63.25

MR 95.2234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.30764

PM7_Total_Energy_ev -5096.20487

PM7_Electronic_Energy_ev -34922.75847

PM7_Dipole_Debye 2.64672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 372.73

PM7_COSMO_Volue_cubic_ang 417.05

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.214509584664537

OPENEYE_Name 1-(5-isoquinolyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea

SMILES c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(cc3)OC(F)(F)F

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCCc1ccc(cc1)OC(F)(F)F

InChI 1/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26)

AuxInfo 1/1/N:1,2,5,3,4,6,7,17,8,9,18,10,13,11,15,12,14,16,19,25,26,27,20,22,21,23,24/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;s17;;s9d10;s14s16;s16s18;d16;s15s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;-2.5852,-5.503,0;-3.4543,-4.0014,0;;-3.4551,-6.0066,0;-4.3242,-4.5049,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;-4.3291,-5.5101,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;-5.8426,-7.3867,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-5.8437,-6.3867,0;-4.8426,-7.3856,0;-6.8426,-7.3878,0;-5.8416,-8.3867,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1515,-5.7519,0;-3.4541,-3.5014,0;-.4326,-.2506,0;-3.4531,-6.5066,0;-4.7568,-4.2541,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL105252

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105252.sdf

Formula	C₁₉H₁₆F₃N₃O₂
MW	375.35
InChIKey	YHSHJMCQJBIORT-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.9615
PSA	63.25
MR	95.2234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.30764
PM7_Total_Energy_ev	-5096.20487
PM7_Electronic_Energy_ev	-34922.75847
PM7_Dipole_Debye	2.64672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	372.73
PM7_COSMO_Volue_cubic_ang	417.05
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.214509584664537
OPENEYE_Name	1-(5-isoquinolyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(cc3)OC(F)(F)F
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCCc1ccc(cc1)OC(F)(F)F
InChI	1/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C19H16F3N3O2/c20-19(21,22)27-15-6-4-13(5-7-15)8-11-24-18(26)25-17-3-1-2-14-12-23-10-9-16(14)17/h1-7,9-10,12H,8,11H2,(H2,24,25,26)
AuxInfo	1/1/N:1,2,5,3,4,6,7,17,8,9,18,10,13,11,15,12,14,16,19,25,26,27,20,22,21,23,24/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;s17;;s9d10;s14s16;s16s18;d16;s15s19;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s21;s22;/rC:0,1.0089,0;.8707,1.5185,0;-2.5852,-5.503,0;-3.4543,-4.0014,0;;-3.4551,-6.0066,0;-4.3242,-4.5049,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-2.5891,-4.503,0;.8707,-.4993,0;-4.3291,-5.5101,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;-5.8426,-7.3867,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-5.8437,-6.3867,0;-4.8426,-7.3856,0;-6.8426,-7.3878,0;-5.8416,-8.3867,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1515,-5.7519,0;-3.4541,-3.5014,0;-.4326,-.2506,0;-3.4531,-6.5066,0;-4.7568,-4.2541,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.9741,-3.5693,0;-1.4732,-4.4348,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL105252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105252.sdf