CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05105 (5343)

Formula C₁₈H₁₈F₃N₃O₃

MW 381.36

InChIKey KQOXLKOJHVFTRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.6802

PSA 74.18

MR 90.288

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.17249

PM7_Total_Energy_ev -5292.22471

PM7_Electronic_Energy_ev -35327.6564

PM7_Dipole_Debye 3.15108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 394.09

PM7_COSMO_Volue_cubic_ang 427.84

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.8631092619835723

OPENEYE_Name 3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

SMILES c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F

Canonical_SMILES Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F

InChI 1/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

InChI_3D 1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

AuxInfo 1/0/N:12,13,14,16,15,17,1,2,3,5,6,8,4,9,7,10,11,18,25,26,27,20,19,21,24,22,23/E:(1,2)(7,8)(10,11)(19,20,21)/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;;s5;s6;s8;s9;s15;s16;s11;d8;s10d11;d10;s9s19;s11s21;s7s17;s18;s18;s18;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-5.3973,-.1404,0;-6.5587,1.1485,0;;-6.3476,.171,0;-4.6505,.5326,0;-5.812,1.8214,0;-4.8541,1.5169,0;1.0015,0,0;-.3065,.9518,0;-7.0904,-.4984,0;-8.5683,-1.1563,0;-3.7003,.2211,0;-6.0232,2.7989,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-9.5629,-1.2596,0;1.3133,.9518,0;-8.0699,-.2894,0;-6.9841,-1.4943,0;.5008,1.5426,0;-7.902,-1.9026,0;-4.1112,2.1863,0;-9.6662,-.265,0;-9.4596,-2.2543,0;-10.5576,-1.3629,0;-5.2938,-.6295,0;-7.0345,1.3021,0;-.2944,-.4041,0;-3.856,-.254,0;-3.5445,.6963,0;-3.2251,.0654,0;-5.5345,2.9045,0;-6.5119,2.6933,0;-6.1288,3.2876,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;

Duplicates DB05105

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05105.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05105.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05105.sdf

Formula	C₁₈H₁₈F₃N₃O₃
MW	381.36
InChIKey	KQOXLKOJHVFTRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.6802
PSA	74.18
MR	90.288
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.17249
PM7_Total_Energy_ev	-5292.22471
PM7_Electronic_Energy_ev	-35327.6564
PM7_Dipole_Debye	3.15108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	394.09
PM7_COSMO_Volue_cubic_ang	427.84
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.8631092619835723
OPENEYE_Name	3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F
Canonical_SMILES	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F
InChI	1/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
InChI_3D	1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
AuxInfo	1/0/N:12,13,14,16,15,17,1,2,3,5,6,8,4,9,7,10,11,18,25,26,27,20,19,21,24,22,23/E:(1,2)(7,8)(10,11)(19,20,21)/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;;s5;s6;s8;s9;s15;s16;s11;d8;s10d11;d10;s9s19;s11s21;s7s17;s18;s18;s18;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-5.3973,-.1404,0;-6.5587,1.1485,0;;-6.3476,.171,0;-4.6505,.5326,0;-5.812,1.8214,0;-4.8541,1.5169,0;1.0015,0,0;-.3065,.9518,0;-7.0904,-.4984,0;-8.5683,-1.1563,0;-3.7003,.2211,0;-6.0232,2.7989,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-9.5629,-1.2596,0;1.3133,.9518,0;-8.0699,-.2894,0;-6.9841,-1.4943,0;.5008,1.5426,0;-7.902,-1.9026,0;-4.1112,2.1863,0;-9.6662,-.265,0;-9.4596,-2.2543,0;-10.5576,-1.3629,0;-5.2938,-.6295,0;-7.0345,1.3021,0;-.2944,-.4041,0;-3.856,-.254,0;-3.5445,.6963,0;-3.2251,.0654,0;-5.5345,2.9045,0;-6.5119,2.6933,0;-6.1288,3.2876,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;
Duplicates	DB05105
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05105.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05105.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05105.sdf