CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103063 (3169)

Formula C₁₉H₁₆F₃N₃O

MW 359.35

InChIKey GVBJQELVGBOZCZ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

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 3.59

logP 5.0817

PSA 54.02

MR 93.5424

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.86092

PM7_Total_Energy_ev -4801.08078

PM7_Electronic_Energy_ev -32651.83579

PM7_Dipole_Debye 3.32189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 362.89

PM7_COSMO_Volue_cubic_ang 407.88

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.260944680851064

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

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

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

InChI 1/C19H16F3N3O/c20-19(21,22)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/C19H16F3N3O/c20-19(21,22)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:1,2,7,3,4,5,6,17,8,9,18,10,13,11,14,12,15,16,19,24,25,26,20,22,21,23/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;s13;s17;s14;s9d10;s15s16;s16s18;d16;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;-4.3291,-5.5101,0;.8707,-.4993,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;-5.1946,-6.011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.6937,-6.8765,0;-5.6955,-5.1455,0;-6.0601,-6.5119,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1515,-5.7519,0;-3.4541,-3.5014,0;-3.4531,-6.5066,0;-4.7568,-4.2541,0;-.4326,-.2506,0;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 CHEMBL103063

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103063.sdf

Formula	C₁₉H₁₆F₃N₃O
MW	359.35
InChIKey	GVBJQELVGBOZCZ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
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	3.59
logP	5.0817
PSA	54.02
MR	93.5424
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.86092
PM7_Total_Energy_ev	-4801.08078
PM7_Electronic_Energy_ev	-32651.83579
PM7_Dipole_Debye	3.32189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	362.89
PM7_COSMO_Volue_cubic_ang	407.88
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.260944680851064
OPENEYE_Name	1-(5-isoquinolyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILES	c1cc2cnccc2c(c1)NC(=O)NCCc3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc2c1ccnc2)NCCc1ccc(cc1)C(F)(F)F
InChI	1/C19H16F3N3O/c20-19(21,22)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/C19H16F3N3O/c20-19(21,22)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:1,2,7,3,4,5,6,17,8,9,18,10,13,11,14,12,15,16,19,24,25,26,20,22,21,23/E:(4,5)(6,7)(20,21,22)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2s10;s8d11;s3d4;s5d6;d7s12;;s13;s17;s14;s9d10;s15s16;s16s18;d16;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;-4.3291,-5.5101,0;.8707,-.4993,0;.0063,-2.0002,0;-1.7236,-4.0021,0;-.8581,-3.5011,0;-5.1946,-6.011,0;3.4848,1.0014,0;.8718,-1.4993,0;.0073,-3.0002,0;-.8603,-1.5012,0;-4.6937,-6.8765,0;-5.6955,-5.1455,0;-6.0601,-6.5119,0;-.4338,1.2576,0;.8707,2.0185,0;-2.1515,-5.7519,0;-3.4541,-3.5014,0;-3.4531,-6.5066,0;-4.7568,-4.2541,0;-.4326,-.2506,0;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	CHEMBL103063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103063.sdf