CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191194 (105053)

Formula C₁₆H₁₅F₃N₂O₃

MW 340.31

InChIKey ZYXYTGQFPZEUFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.5099

PSA 53.47

MR 77.456

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.23443

PM7_Total_Energy_ev -4822.53863

PM7_Electronic_Energy_ev -32119.46085

PM7_Dipole_Debye 3.03629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 372.48

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 9.298

PM7_Global_Hardness_ev 4.649

PM7_Global_Softness_ev 0.21510002151000215

PM7_Chemical_Potential_ev -5.503

PM7_Electronigativity_ev 5.503

PM7_Back_Donation_Energy_ev -1.16225

PM7_Electrophilicity_ev 3.2569379436437944

OPENEYE_Name 5-(1,3-dioxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine

SMILES c1cc(ccc1COc2c(cncn2)C3OCCCO3)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)COc1ncncc1C1OCCCO1)(F)F

InChI 1/C16H15F3N2O3/c17-16(18,19)12-4-2-11(3-5-12)9-24-14-13(8-20-10-21-14)15-22-6-1-7-23-15/h2-5,8,10,15H,1,6-7,9H2

InChI_3D 1S/C16H15F3N2O3/c17-16(18,19)12-4-2-11(3-5-12)9-24-14-13(8-20-10-21-14)15-22-6-1-7-23-15/h2-5,8,10,15H,1,6-7,9H2

AuxInfo 1/0/N:11,1,2,3,4,12,13,5,15,6,8,9,7,10,14,16,22,23,24,17,18,19,20,21/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/rA:39nCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s7;;s11;s11;s7;s8;s9;s5d6;s6d10;s12s14;s13s14;s10s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:3.464,-1.9951,0;2.5965,-3.4976,0;4.3346,-2.4977,0;3.4671,-4.0002,0;0,1.0051,0;1.7348,1.0051,0;;2.5994,-2.4976,0;4.3405,-3.5028,0;.8674,-.4976,0;-2.8421,-.1664,0;-2.2001,.6069,0;-2.4926,-1.1033,0;-.8653,-.5012,0;1.7334,-1.9976,0;5.2065,-4.0028,0;.8674,1.5126,0;1.7348,0,0;-1.2085,.4433,0;-1.5074,-1.2745,0;.8674,-1.4976,0;5.7065,-3.1368,0;4.7065,-4.8688,0;6.0726,-4.5028,0;3.4633,-1.4951,0;2.1632,-3.747,0;4.7668,-2.2464,0;3.4656,-4.5002,0;-.4337,1.2538,0;2.1685,1.2538,0;-3.2733,-.4194,0;-3.1659,.2147,0;-2.6349,.8538,0;-2.0334,1.0783,0;-2.4904,-1.6033,0;-2.9844,-1.1932,0;-.5427,-.8832,0;1.4834,-2.4306,0;1.9834,-1.5646,0;

Duplicates ChEBI191194

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191194.sdf

Formula	C₁₆H₁₅F₃N₂O₃
MW	340.31
InChIKey	ZYXYTGQFPZEUFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.5099
PSA	53.47
MR	77.456
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.23443
PM7_Total_Energy_ev	-4822.53863
PM7_Electronic_Energy_ev	-32119.46085
PM7_Dipole_Debye	3.03629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	372.48
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	9.298
PM7_Global_Hardness_ev	4.649
PM7_Global_Softness_ev	0.21510002151000215
PM7_Chemical_Potential_ev	-5.503
PM7_Electronigativity_ev	5.503
PM7_Back_Donation_Energy_ev	-1.16225
PM7_Electrophilicity_ev	3.2569379436437944
OPENEYE_Name	5-(1,3-dioxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
SMILES	c1cc(ccc1COc2c(cncn2)C3OCCCO3)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)COc1ncncc1C1OCCCO1)(F)F
InChI	1/C16H15F3N2O3/c17-16(18,19)12-4-2-11(3-5-12)9-24-14-13(8-20-10-21-14)15-22-6-1-7-23-15/h2-5,8,10,15H,1,6-7,9H2
InChI_3D	1S/C16H15F3N2O3/c17-16(18,19)12-4-2-11(3-5-12)9-24-14-13(8-20-10-21-14)15-22-6-1-7-23-15/h2-5,8,10,15H,1,6-7,9H2
AuxInfo	1/0/N:11,1,2,3,4,12,13,5,15,6,8,9,7,10,14,16,22,23,24,17,18,19,20,21/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/rA:39nCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s7;;s11;s11;s7;s8;s9;s5d6;s6d10;s12s14;s13s14;s10s15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:3.464,-1.9951,0;2.5965,-3.4976,0;4.3346,-2.4977,0;3.4671,-4.0002,0;0,1.0051,0;1.7348,1.0051,0;;2.5994,-2.4976,0;4.3405,-3.5028,0;.8674,-.4976,0;-2.8421,-.1664,0;-2.2001,.6069,0;-2.4926,-1.1033,0;-.8653,-.5012,0;1.7334,-1.9976,0;5.2065,-4.0028,0;.8674,1.5126,0;1.7348,0,0;-1.2085,.4433,0;-1.5074,-1.2745,0;.8674,-1.4976,0;5.7065,-3.1368,0;4.7065,-4.8688,0;6.0726,-4.5028,0;3.4633,-1.4951,0;2.1632,-3.747,0;4.7668,-2.2464,0;3.4656,-4.5002,0;-.4337,1.2538,0;2.1685,1.2538,0;-3.2733,-.4194,0;-3.1659,.2147,0;-2.6349,.8538,0;-2.0334,1.0783,0;-2.4904,-1.6033,0;-2.9844,-1.1932,0;-.5427,-.8832,0;1.4834,-2.4306,0;1.9834,-1.5646,0;
Duplicates	ChEBI191194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191194.sdf