CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104028 (4150)

Formula C₁₈H₁₄F₃N₃O

MW 345.33

InChIKey SJGVXVZUSQLLJB-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.0392

PSA 54.02

MR 88.7354

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.26145

PM7_Total_Energy_ev -4651.04181

PM7_Electronic_Energy_ev -30137.53047

PM7_Dipole_Debye 3.1316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 349.05

PM7_COSMO_Volue_cubic_ang 382.22

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 3.3005920807866063

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

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

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

InChI 1/C18H14F3N3O/c19-18(20,21)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/C18H14F3N3O/c19-18(20,21)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:1,2,7,3,4,5,6,8,9,17,10,13,11,14,12,15,16,18,23,24,25,19,21,20,22/E:(4,5)(6,7)(19,20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;s13;s14;s9d10;s15s16;s16s17;d16;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;-3.4636,-5.0091,0;.8707,-.4993,0;.0063,-2.0002,0;-.8581,-3.5011,0;-4.3291,-5.5101,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-3.8282,-6.3756,0;-4.83,-4.6446,0;-5.1946,-6.011,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-2.5886,-3.0005,0;-2.5876,-6.0056,0;-3.8913,-3.7532,0;-.4326,-.2506,0;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 CHEMBL104028

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104028.sdf

Formula	C₁₈H₁₄F₃N₃O
MW	345.33
InChIKey	SJGVXVZUSQLLJB-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.0392
PSA	54.02
MR	88.7354
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.26145
PM7_Total_Energy_ev	-4651.04181
PM7_Electronic_Energy_ev	-30137.53047
PM7_Dipole_Debye	3.1316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	349.05
PM7_COSMO_Volue_cubic_ang	382.22
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	3.3005920807866063
OPENEYE_Name	1-(5-isoquinolyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCc3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCc1ccc(cc1)C(F)(F)F
InChI	1/C18H14F3N3O/c19-18(20,21)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/C18H14F3N3O/c19-18(20,21)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:1,2,7,3,4,5,6,8,9,17,10,13,11,14,12,15,16,18,23,24,25,19,21,20,22/E:(4,5)(6,7)(19,20,21)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;s13;s14;s9d10;s15s16;s16s17;d16;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;-3.4636,-5.0091,0;.8707,-.4993,0;.0063,-2.0002,0;-.8581,-3.5011,0;-4.3291,-5.5101,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-3.8282,-6.3756,0;-4.83,-4.6446,0;-5.1946,-6.011,0;-.4338,1.2576,0;.8707,2.0185,0;-1.286,-5.251,0;-2.5886,-3.0005,0;-2.5876,-6.0056,0;-3.8913,-3.7532,0;-.4326,-.2506,0;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	CHEMBL104028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104028.sdf