CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15348_p7 (12410)

Formula C₁₈H₁₉F₃NO

MW 322.35

InChIKey TZIALEBTHQWNAO-YNCCATTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.6929

PSA 25.84

MR 87.0544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.55671

PM7_Total_Energy_ev -4338.64179

PM7_Electronic_Energy_ev -30556.76896

PM7_Dipole_Debye 16.76369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.182

PM7_LUMO_Energy_ev -3.532

PM7_COSMO_Area_square_ang 318.65

PM7_COSMO_Volue_cubic_ang 375.4

PM7_Electron_Affinity_ev 3.532

PM7_Ionization_Energy_ev 12.182

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -7.857

PM7_Electronigativity_ev 7.857

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 7.1366993063583815

OPENEYE_Name 4-[2-[(2,4,6-trifluorophenoxy)methyl]phenyl]piperidin-1-ium

SMILES c1ccc(c(c1)C2CC[NH2+]CC2)COc3c(cc(cc3F)F)F

Canonical_SMILES Fc1cc(F)c(c(c1)F)OCc1ccccc1C1CC[NH2+]CC1

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/p+1/fC18H19F3NO/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB15348_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p7.sdf

Formula	C₁₈H₁₉F₃NO
MW	322.35
InChIKey	TZIALEBTHQWNAO-YNCCATTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.6929
PSA	25.84
MR	87.0544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.55671
PM7_Total_Energy_ev	-4338.64179
PM7_Electronic_Energy_ev	-30556.76896
PM7_Dipole_Debye	16.76369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.182
PM7_LUMO_Energy_ev	-3.532
PM7_COSMO_Area_square_ang	318.65
PM7_COSMO_Volue_cubic_ang	375.4
PM7_Electron_Affinity_ev	3.532
PM7_Ionization_Energy_ev	12.182
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-7.857
PM7_Electronigativity_ev	7.857
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	7.1366993063583815
OPENEYE_Name	4-[2-[(2,4,6-trifluorophenoxy)methyl]phenyl]piperidin-1-ium
SMILES	c1ccc(c(c1)C2CC[NH2+]CC2)COc3c(cc(cc3F)F)F
Canonical_SMILES	Fc1cc(F)c(c(c1)F)OCc1ccccc1C1CC[NH2+]CC1
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/p+1/fC18H19F3NO/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB15348_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15348_p7.sdf