CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101751 (1886)

Formula C₁₈H₁₄F₃N₃O₂

MW 361.33

InChIKey JSTADUOTLJDMEX-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

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

logP 4.919

PSA 63.25

MR 90.4164

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.30036

PM7_Total_Energy_ev -4946.19199

PM7_Electronic_Energy_ev -32522.86547

PM7_Dipole_Debye 2.90117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 358.4

PM7_COSMO_Volue_cubic_ang 391.97

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.2295944444444444

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

SMILES c1cc2cnccc2c(c1)NC(=O)NCc3ccc(cc3)OC(F)(F)F

Canonical_SMILES O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)OC(F)(F)F

InChI 1/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,17,10,13,11,15,12,14,16,18,24,25,26,19,21,20,22,23/E:(4,5)(6,7)(19,20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;;s9d10;s14s16;s16s17;d16;s15s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s20;s21;/rC:0,1.0089,0;.8707,1.5185,0;-1.7197,-5.0021,0;-2.5888,-3.5005,0;;-2.5897,-5.5056,0;-3.4588,-4.004,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7236,-4.0021,0;.8707,-.4993,0;-3.4636,-5.0091,0;.0063,-2.0002,0;-.8581,-3.5011,0;-4.9772,-6.8858,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.9782,-5.8858,0;-3.9772,-6.8847,0;-5.9772,-6.8868,0;-4.9761,-7.8858,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-2.5886,-3.0005,0;-.4326,-.2506,0;-2.5876,-6.0056,0;-3.8913,-3.7532,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;

Duplicates CHEMBL101751

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101751.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101751.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101751.sdf

Formula	C₁₈H₁₄F₃N₃O₂
MW	361.33
InChIKey	JSTADUOTLJDMEX-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
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
logP	4.919
PSA	63.25
MR	90.4164
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.30036
PM7_Total_Energy_ev	-4946.19199
PM7_Electronic_Energy_ev	-32522.86547
PM7_Dipole_Debye	2.90117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	358.4
PM7_COSMO_Volue_cubic_ang	391.97
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.2295944444444444
OPENEYE_Name	1-(5-isoquinolyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCc3ccc(cc3)OC(F)(F)F
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)OC(F)(F)F
InChI	1/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C18H14F3N3O2/c19-18(20,21)26-14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,17,10,13,11,15,12,14,16,18,24,25,26,19,21,20,22,23/E:(4,5)(6,7)(19,20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;s13;;s9d10;s14s16;s16s17;d16;s15s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s20;s21;/rC:0,1.0089,0;.8707,1.5185,0;-1.7197,-5.0021,0;-2.5888,-3.5005,0;;-2.5897,-5.5056,0;-3.4588,-4.004,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-1.7236,-4.0021,0;.8707,-.4993,0;-3.4636,-5.0091,0;.0063,-2.0002,0;-.8581,-3.5011,0;-4.9772,-6.8858,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.9782,-5.8858,0;-3.9772,-6.8847,0;-5.9772,-6.8868,0;-4.9761,-7.8858,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-2.5886,-3.0005,0;-.4326,-.2506,0;-2.5876,-6.0056,0;-3.8913,-3.7532,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.1086,-3.0684,0;-.6077,-3.9339,0;1.305,-1.7488,0;.4406,-3.2498,0;
Duplicates	CHEMBL101751
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101751.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101751.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101751.sdf