CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11819_t0 (9541)

Formula C₁₉H₁₂F₆N₄O₂

MW 442.33

InChIKey NJNXCJPSMWKXHO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.6283

PSA 76.83

MR 96.1207

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.46238

PM7_Total_Energy_ev -6623.38328

PM7_Electronic_Energy_ev -44930.07074

PM7_Dipole_Debye 3.90923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 392.46

PM7_COSMO_Volue_cubic_ang 437.15

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.51

PM7_Electronigativity_ev 5.51

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.895316910443931

OPENEYE_Name 3-(1~{H}-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-1,2,4-oxadiazole

SMILES c1cc2c(cc1c3nc(on3)c4ccc(c(c4)C(F)(F)F)OC(C)C(F)(F)F)nc[nH]2

Canonical_SMILES C[C@@H](C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)nc[nH]2

InChI 1/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,17,9,8,10,12,11,13,14,15,19,18,29,30,31,26,27,28,23,20,21,22,25,24/E:(20,21,22)(23,24,25)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHH/rB:;d1;d2;;;;s2d5;s1d6;s5;s6;s3d11;s4d10;s9;s8;;s16;s10;s17;d7s11;s14d15;d14;s7s12;s15s22;s13s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s23;/rC:;-1.7569,-4.4315,0;.868,.5079,0;-2.163,-5.351,0;-3.344,-3.7306,0;.868,-1.5037,0;3.2858,-.5036,0;-2.3495,-3.6259,0;0,-1.0058,0;-3.7501,-4.6501,0;1.736,-1.0071,0;1.736,0,0;-3.1616,-5.465,0;-.8653,-1.507,0;-1.9455,-2.7112,0;-3.7826,-7.7772,0;-2.9754,-7.187,0;-4.7446,-4.7547,0;-2.3851,-7.9942,0;2.6938,-1.3184,0;-.9674,-2.5033,0;-1.7804,-1.0998,0;2.6938,.311,0;-2.4509,-1.8479,0;-3.5656,-6.3798,0;-4.64,-5.7492,0;-4.8492,-3.7602,0;-5.7391,-4.8593,0;-1.5779,-7.404,0;-3.1924,-8.5845,0;-1.7949,-8.8015,0;-.4337,.2487,0;-1.2599,-4.377,0;.868,1.0079,0;-1.8667,-5.7538,0;-3.6385,-3.3266,0;.8677,-2.0037,0;3.7858,-.5036,0;-3.4875,-8.1809,0;-4.0777,-7.3736,0;-4.1862,-8.0723,0;-2.5718,-6.8919,0;2.8483,.7865,0;

Duplicates DB11819_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t0.sdf

Formula	C₁₉H₁₂F₆N₄O₂
MW	442.33
InChIKey	NJNXCJPSMWKXHO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.6283
PSA	76.83
MR	96.1207
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.46238
PM7_Total_Energy_ev	-6623.38328
PM7_Electronic_Energy_ev	-44930.07074
PM7_Dipole_Debye	3.90923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	392.46
PM7_COSMO_Volue_cubic_ang	437.15
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.51
PM7_Electronigativity_ev	5.51
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.895316910443931
OPENEYE_Name	3-(1~{H}-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(1~{S})-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-1,2,4-oxadiazole
SMILES	c1cc2c(cc1c3nc(on3)c4ccc(c(c4)C(F)(F)F)OC(C)C(F)(F)F)nc[nH]2
Canonical_SMILES	C[C@@H](C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)nc[nH]2
InChI	1/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,17,9,8,10,12,11,13,14,15,19,18,29,30,31,26,27,28,23,20,21,22,25,24/E:(20,21,22)(23,24,25)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHH/rB:;d1;d2;;;;s2d5;s1d6;s5;s6;s3d11;s4d10;s9;s8;;s16;s10;s17;d7s11;s14d15;d14;s7s12;s15s22;s13s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s23;/rC:;-1.7569,-4.4315,0;.868,.5079,0;-2.163,-5.351,0;-3.344,-3.7306,0;.868,-1.5037,0;3.2858,-.5036,0;-2.3495,-3.6259,0;0,-1.0058,0;-3.7501,-4.6501,0;1.736,-1.0071,0;1.736,0,0;-3.1616,-5.465,0;-.8653,-1.507,0;-1.9455,-2.7112,0;-3.7826,-7.7772,0;-2.9754,-7.187,0;-4.7446,-4.7547,0;-2.3851,-7.9942,0;2.6938,-1.3184,0;-.9674,-2.5033,0;-1.7804,-1.0998,0;2.6938,.311,0;-2.4509,-1.8479,0;-3.5656,-6.3798,0;-4.64,-5.7492,0;-4.8492,-3.7602,0;-5.7391,-4.8593,0;-1.5779,-7.404,0;-3.1924,-8.5845,0;-1.7949,-8.8015,0;-.4337,.2487,0;-1.2599,-4.377,0;.868,1.0079,0;-1.8667,-5.7538,0;-3.6385,-3.3266,0;.8677,-2.0037,0;3.7858,-.5036,0;-3.4875,-8.1809,0;-4.0777,-7.3736,0;-4.1862,-8.0723,0;-2.5718,-6.8919,0;2.8483,.7865,0;
Duplicates	DB11819_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t0.sdf