CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192653 (106219)

Formula C₁₅H₁₆F₃N₃O₃

MW 343.31

InChIKey RNFGMWUVMUYWDW-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.6607

PSA 76.39

MR 81.1774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.30681

PM7_Total_Energy_ev -4899.04273

PM7_Electronic_Energy_ev -31668.26597

PM7_Dipole_Debye 4.64694

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 345.73

PM7_COSMO_Volue_cubic_ang 374.67

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.620433869839048

OPENEYE_Name 1-(5-~{tert}-butylisoxazol-3-yl)-3-[2-(trifluoromethoxy)phenyl]urea

SMILES c1ccc(c(c1)NC(=O)Nc2cc(on2)C(C)(C)C)OC(F)(F)F

Canonical_SMILES O=C(Nc1ccccc1OC(F)(F)F)Nc1noc(c1)C(C)(C)C

InChI 1/C15H16F3N3O3/c1-14(2,3)11-8-12(21-24-11)20-13(22)19-9-6-4-5-7-10(9)23-15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,22)/f/h19-20H

InChI_3D 1S/C15H16F3N3O3/c1-14(2,3)11-8-12(21-24-11)20-13(22)19-9-6-4-5-7-10(9)23-15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,22)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,14,15,22,23,24,17,18,16,19,21,20/E:(1,2,3)(16,17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;;;;s8s11s12s13;;d9;s6s10;s9s10;d10;s8s16;s7s15;s15;s15;s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/rC:5.5663,-.3904,0;6.1579,-1.1967,0;4.5717,-.4938,0;5.7506,-2.1157,0;;4.1644,-1.4128,0;4.7518,-2.2284,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;4.632,-4.6364,0;1.3133,.9518,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;4.0428,-3.8284,0;5.44,-4.0472,0;3.824,-5.2256,0;5.2212,-5.4443,0;5.7689,.0667,0;6.655,-1.1429,0;4.2777,-.0894,0;6.0464,-2.5188,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.9658,-1.9727,0;1.3844,-1.2663,0;

Duplicates ChEBI192653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192653.sdf

Formula	C₁₅H₁₆F₃N₃O₃
MW	343.31
InChIKey	RNFGMWUVMUYWDW-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.6607
PSA	76.39
MR	81.1774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.30681
PM7_Total_Energy_ev	-4899.04273
PM7_Electronic_Energy_ev	-31668.26597
PM7_Dipole_Debye	4.64694
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	345.73
PM7_COSMO_Volue_cubic_ang	374.67
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.620433869839048
OPENEYE_Name	1-(5-~{tert}-butylisoxazol-3-yl)-3-[2-(trifluoromethoxy)phenyl]urea
SMILES	c1ccc(c(c1)NC(=O)Nc2cc(on2)C(C)(C)C)OC(F)(F)F
Canonical_SMILES	O=C(Nc1ccccc1OC(F)(F)F)Nc1noc(c1)C(C)(C)C
InChI	1/C15H16F3N3O3/c1-14(2,3)11-8-12(21-24-11)20-13(22)19-9-6-4-5-7-10(9)23-15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,22)/f/h19-20H
InChI_3D	1S/C15H16F3N3O3/c1-14(2,3)11-8-12(21-24-11)20-13(22)19-9-6-4-5-7-10(9)23-15(16,17)18/h4-8H,1-3H3,(H2,19,20,21,22)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,14,15,22,23,24,17,18,16,19,21,20/E:(1,2,3)(16,17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;;;;s8s11s12s13;;d9;s6s10;s9s10;d10;s8s16;s7s15;s15;s15;s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/rC:5.5663,-.3904,0;6.1579,-1.1967,0;4.5717,-.4938,0;5.7506,-2.1157,0;;4.1644,-1.4128,0;4.7518,-2.2284,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-1.9711,1.4919,0;4.632,-4.6364,0;1.3133,.9518,0;3.1698,-1.5161,0;1.5883,-.8097,0;2.9908,.2067,0;.5008,1.5426,0;4.0428,-3.8284,0;5.44,-4.0472,0;3.824,-5.2256,0;5.2212,-5.4443,0;5.7689,.0667,0;6.655,-1.1429,0;4.2777,-.0894,0;6.0464,-2.5188,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.9658,-1.9727,0;1.3844,-1.2663,0;
Duplicates	ChEBI192653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192653.sdf