CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11819_t1 (9542)

Formula C₁₉H₁₂F₆N₄O₂

MW 442.33

InChIKey NJNXCJPSMWKXHO-LELJVTLKNA-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 -242.06709

PM7_Total_Energy_ev -6623.36594

PM7_Electronic_Energy_ev -44929.69072

PM7_Dipole_Debye 5.43349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 392.24

PM7_COSMO_Volue_cubic_ang 437.97

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.9436756931847627

OPENEYE_Name 3-(3~{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)[nH]cn2

Canonical_SMILES C[C@@H](C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)[nH]cn2

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/h27H

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;s7s11;s14d15;d14;d7s12;s15s22;s13s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s20;/rC:;-3.3557,3.7162,0;.868,-.4979,0;-3.7658,4.6339,0;-1.7716,4.4239,0;.868,1.5137,0;3.2858,.5022,0;-2.3607,3.6158,0;0,1.0058,0;-2.1817,5.3417,0;1.736,1.0058,0;1.736,-.0013,0;-3.1808,5.4513,0;-.8675,1.5033,0;-1.9528,2.7028,0;-5.5781,6.5708,0;-4.5834,6.4676,0;-1.5926,6.1497,0;-4.4802,7.4622,0;2.6938,1.3168,0;-.9739,2.4991,0;-1.7808,1.0921,0;2.6938,-.3126,0;-2.4545,1.8373,0;-3.5887,6.3643,0;-2.4006,6.7388,0;-.7845,5.5606,0;-1.0034,6.9577,0;-5.4748,7.5655,0;-3.4855,7.359,0;-4.3769,8.4569,0;-.4327,-.2506,0;-3.6485,3.3108,0;.8677,-.9979,0;-4.2632,4.6841,0;-1.2744,4.3715,0;.868,2.0137,0;3.7858,.5022,0;-5.5264,7.0682,0;-5.6297,6.0735,0;-6.0754,6.6225,0;-4.635,5.9703,0;2.8483,1.7923,0;

Duplicates DB11819_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t1.sdf

Formula	C₁₉H₁₂F₆N₄O₂
MW	442.33
InChIKey	NJNXCJPSMWKXHO-LELJVTLKNA-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	-242.06709
PM7_Total_Energy_ev	-6623.36594
PM7_Electronic_Energy_ev	-44929.69072
PM7_Dipole_Debye	5.43349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	392.24
PM7_COSMO_Volue_cubic_ang	437.97
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.9436756931847627
OPENEYE_Name	3-(3~{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)[nH]cn2
Canonical_SMILES	C[C@@H](C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)[nH]cn2
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/h27H
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;s7s11;s14d15;d14;d7s12;s15s22;s13s17;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s20;/rC:;-3.3557,3.7162,0;.868,-.4979,0;-3.7658,4.6339,0;-1.7716,4.4239,0;.868,1.5137,0;3.2858,.5022,0;-2.3607,3.6158,0;0,1.0058,0;-2.1817,5.3417,0;1.736,1.0058,0;1.736,-.0013,0;-3.1808,5.4513,0;-.8675,1.5033,0;-1.9528,2.7028,0;-5.5781,6.5708,0;-4.5834,6.4676,0;-1.5926,6.1497,0;-4.4802,7.4622,0;2.6938,1.3168,0;-.9739,2.4991,0;-1.7808,1.0921,0;2.6938,-.3126,0;-2.4545,1.8373,0;-3.5887,6.3643,0;-2.4006,6.7388,0;-.7845,5.5606,0;-1.0034,6.9577,0;-5.4748,7.5655,0;-3.4855,7.359,0;-4.3769,8.4569,0;-.4327,-.2506,0;-3.6485,3.3108,0;.8677,-.9979,0;-4.2632,4.6841,0;-1.2744,4.3715,0;.868,2.0137,0;3.7858,.5022,0;-5.5264,7.0682,0;-5.6297,6.0735,0;-6.0754,6.6225,0;-4.635,5.9703,0;2.8483,1.7923,0;
Duplicates	DB11819_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11819_t1.sdf