CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01207 (1411)

Formula C₁₈H₁₇F₃N₂O₃

MW 366.34

InChIKey GLLPUTYLZIKEGF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.1243

PSA 71.78

MR 89.2688

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.93051

PM7_Total_Energy_ev -5094.8623

PM7_Electronic_Energy_ev -35961.93151

PM7_Dipole_Debye 5.13705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 356.97

PM7_COSMO_Volue_cubic_ang 417.49

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 3.2035996331116716

OPENEYE_Name 5-[(~{E})-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid

SMILES c1cc(cc(c1)C(F)(F)F)C(=NOCCCCC(=O)O)c2cccnc2

Canonical_SMILES OC(=O)CCCCO/N=C(c1cccc(c1)C(F)(F)F)/c1cccnc1

InChI 1/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/f/h24H

InChI_3D 1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

AuxInfo 1/1/N:15,16,1,2,3,4,5,14,7,17,6,8,9,10,11,13,12,18,24,25,26,19,20,21,22,23/E:(19,20,21)(24,25)/F:15,16,1,2,3,4,5,14,7,17,6,8,9,10,11,13,12,18,24,25,26,19,20,22,21,23/E:(19,20,21)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;;s3d6;s4d8;d5s6;s9s10;;s13;s14;s15;s16;s11;d7s8;w12;d13;s13;s17s20;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:2.5978,-3.2563,0;-.8675,.4975,0;2.5949,-2.2563,0;;1.7272,-3.7589,0;.8597,-2.2564,0;-.8675,1.5027,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;.8538,-3.2615,0;1.7328,-.0038,0;6.9347,3.9887,0;6.068,3.49,0;5.2012,2.9912,0;4.3345,2.4925,0;3.4677,1.9937,0;-.0122,-3.7615,0;0,2.0104,0;2.5995,.495,0;7.8,3.4874,0;6.9362,4.9887,0;2.601,1.495,0;.4878,-4.6275,0;-.5122,-2.8955,0;-.8782,-4.2615,0;3.0311,-3.5057,0;-1.3001,.2469,0;3.0279,-2.0063,0;0,-.5,0;1.7287,-4.2589,0;.4275,-2.0051,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3174,3.0566,0;5.8186,3.9233,0;5.4506,2.5578,0;4.9519,3.4246,0;4.5839,2.0591,0;4.0851,2.9258,0;3.7171,1.5604,0;3.2184,2.4271,0;7.3696,5.2381,0;

Duplicates DB01207

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01207.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01207.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01207.sdf

Formula	C₁₈H₁₇F₃N₂O₃
MW	366.34
InChIKey	GLLPUTYLZIKEGF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.1243
PSA	71.78
MR	89.2688
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.93051
PM7_Total_Energy_ev	-5094.8623
PM7_Electronic_Energy_ev	-35961.93151
PM7_Dipole_Debye	5.13705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	356.97
PM7_COSMO_Volue_cubic_ang	417.49
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	3.2035996331116716
OPENEYE_Name	5-[(~{E})-[3-pyridyl-[3-(trifluoromethyl)phenyl]methylene]amino]oxypentanoic acid
SMILES	c1cc(cc(c1)C(F)(F)F)C(=NOCCCCC(=O)O)c2cccnc2
Canonical_SMILES	OC(=O)CCCCO/N=C(c1cccc(c1)C(F)(F)F)/c1cccnc1
InChI	1/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/f/h24H
InChI_3D	1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+
AuxInfo	1/1/N:15,16,1,2,3,4,5,14,7,17,6,8,9,10,11,13,12,18,24,25,26,19,20,21,22,23/E:(19,20,21)(24,25)/F:15,16,1,2,3,4,5,14,7,17,6,8,9,10,11,13,12,18,24,25,26,19,20,22,21,23/E:(19,20,21)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;;s3d6;s4d8;d5s6;s9s10;;s13;s14;s15;s16;s11;d7s8;w12;d13;s13;s17s20;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:2.5978,-3.2563,0;-.8675,.4975,0;2.5949,-2.2563,0;;1.7272,-3.7589,0;.8597,-2.2564,0;-.8675,1.5027,0;.8675,1.5027,0;1.7303,-1.7538,0;.8675,.4975,0;.8538,-3.2615,0;1.7328,-.0038,0;6.9347,3.9887,0;6.068,3.49,0;5.2012,2.9912,0;4.3345,2.4925,0;3.4677,1.9937,0;-.0122,-3.7615,0;0,2.0104,0;2.5995,.495,0;7.8,3.4874,0;6.9362,4.9887,0;2.601,1.495,0;.4878,-4.6275,0;-.5122,-2.8955,0;-.8782,-4.2615,0;3.0311,-3.5057,0;-1.3001,.2469,0;3.0279,-2.0063,0;0,-.5,0;1.7287,-4.2589,0;.4275,-2.0051,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3174,3.0566,0;5.8186,3.9233,0;5.4506,2.5578,0;4.9519,3.4246,0;4.5839,2.0591,0;4.0851,2.9258,0;3.7171,1.5604,0;3.2184,2.4271,0;7.3696,5.2381,0;
Duplicates	DB01207
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01207.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01207.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01207.sdf