CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15348_p0 (12409)

Formula C₁₈H₁₈F₃NO

MW 321.35

InChIKey TZIALEBTHQWNAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.4787

PSA 21.26

MR 86.0917

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.66943

PM7_Total_Energy_ev -4331.53462

PM7_Electronic_Energy_ev -30145.67303

PM7_Dipole_Debye 2.72931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 318.24

PM7_COSMO_Volue_cubic_ang 372.46

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.983218950879321

OPENEYE_Name 4-[2-[(2,4,6-trifluorophenoxy)methyl]phenyl]piperidine

SMILES c1ccc(c(c1)C2CCNCC2)COc3c(cc(cc3F)F)F

Canonical_SMILES Fc1cc(F)c(c(c1)F)OCc1ccccc1C1CCNCC1

InChI 1/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2

InChI_3D 1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2

AuxInfo 1/0/N:2,1,4,3,13,14,15,16,5,6,18,17,8,10,7,11,12,9,21,22,23,19,20/E:(5,6)(7,8)(9,10)(16,17)(20,21)/rA:41nCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;d5s6;s5d9;d6s9;;;s13;s14;s7s13s14;s8;s15s16;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;-2.8633,-4.6904,0;-1.2333,-5.2853,0;1.1236,-1.3417,0;.7761,-2.2848,0;-1.533,-3.5764,0;-2.2234,-5.4589,0;-2.5231,-3.75,0;-.8831,-4.3432,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2084,-2.4604,0;0,2.0104,0;-1.1928,-2.636,0;-2.5677,-6.3978,0;-3.1662,-2.9843,0;.1019,-4.1705,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-3.3558,-4.7767,0;-.9135,-5.6696,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.2962,-1.9682,0;-.1206,-2.9527,0;0,2.5104,0;

Duplicates DB15348_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p0.sdf

Formula	C₁₈H₁₈F₃NO
MW	321.35
InChIKey	TZIALEBTHQWNAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.4787
PSA	21.26
MR	86.0917
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.66943
PM7_Total_Energy_ev	-4331.53462
PM7_Electronic_Energy_ev	-30145.67303
PM7_Dipole_Debye	2.72931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	318.24
PM7_COSMO_Volue_cubic_ang	372.46
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.983218950879321
OPENEYE_Name	4-[2-[(2,4,6-trifluorophenoxy)methyl]phenyl]piperidine
SMILES	c1ccc(c(c1)C2CCNCC2)COc3c(cc(cc3F)F)F
Canonical_SMILES	Fc1cc(F)c(c(c1)F)OCc1ccccc1C1CCNCC1
InChI	1/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2
InChI_3D	1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2
AuxInfo	1/0/N:2,1,4,3,13,14,15,16,5,6,18,17,8,10,7,11,12,9,21,22,23,19,20/E:(5,6)(7,8)(9,10)(16,17)(20,21)/rA:41nCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;;d5s6;s5d9;d6s9;;;s13;s14;s7s13s14;s8;s15s16;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;-2.8633,-4.6904,0;-1.2333,-5.2853,0;1.1236,-1.3417,0;.7761,-2.2848,0;-1.533,-3.5764,0;-2.2234,-5.4589,0;-2.5231,-3.75,0;-.8831,-4.3432,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2084,-2.4604,0;0,2.0104,0;-1.1928,-2.636,0;-2.5677,-6.3978,0;-3.1662,-2.9843,0;.1019,-4.1705,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-3.3558,-4.7767,0;-.9135,-5.6696,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.2962,-1.9682,0;-.1206,-2.9527,0;0,2.5104,0;
Duplicates	DB15348_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p0.sdf