CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11637_t0 (9337)

Formula C₂₅H₂₅F₃N₄O₆

MW 534.5

InChIKey XDAOLTSRNUSPPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 5.4474

PSA 107.64

MR 132.919

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.36002

PM7_Total_Energy_ev -7316.52404

PM7_Electronic_Energy_ev -57854.60667

PM7_Dipole_Debye 12.16893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 511.45

PM7_COSMO_Volue_cubic_ang 583.17

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.5905401462257935

OPENEYE_Name (2~{R})-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3~{H}-imidazo[2,1-b]oxazole

SMILES c1cc(ccc1N2CCC(CC2)Oc3ccc(cc3)OC(F)(F)F)OCC4(Cn5cc(nc5O4)[N+](=O)[O-])C

Canonical_SMILES FC(Oc1ccc(cc1)O[C@@H]1CCN(CC1)c1ccc(cc1)OC[C@]1(C)Oc2n(C1)cc(n2)[N](=O)O)(F)F

InChI 1/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3

InChI_3D 1S/C25H26F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3,(H,33,34)/t24-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,16,17,19,20,9,18,24,10,12,11,21,13,14,15,22,25,36,37,38,26,28,27,29,30,31,34,33,35,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27,28)(33,34)/CRV:32.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;;;;;s16;s17;s16s17;s18;s22;s22;;s14d15;s9s15s18;s10s19s20;s14;s29;d29;s15s22;s11s21;s12s24;s13s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;/rC:3.7302,-4.1359,0;5.4255,-4.5052,0;3.9441,-3.1538,0;5.6394,-3.523,0;4.5755,-11.0274,0;3.1097,-10.0992,0;4.0378,-11.8767,0;2.5719,-10.9485,0;.5842,-.8118,0;4.472,-4.8067,0;4.1087,-10.143,0;4.8998,-2.8423,0;3.0332,-11.8415,0;;1.5413,.493,0;3.0896,-7.0774,0;4.7849,-7.4466,0;2.4863,-.821,0;3.3035,-6.0952,0;4.9988,-6.4644,0;3.8314,-7.7481,0;3.0782,-.0149,0;3.8247,.6505,0;4.3728,-1.1924,0;2.5612,-14.2058,0;.5915,.8064,0;1.5367,-.5071,0;4.2592,-5.7838,0;-1,.0045,0;-1.5039,-.8592,0;-1.4961,.8728,0;2.4944,.797,0;4.6437,-9.2981,0;5.1126,-1.8652,0;2.097,-13.3201,0;3.447,-13.7416,0;1.6755,-14.67,0;3.0254,-15.0915,0;3.2542,-4.2888,0;5.7949,-4.8421,0;3.5733,-2.8184,0;6.1161,-3.3723,0;5.0751,-11.0471,0;2.8782,-9.656,0;4.2712,-12.3189,0;2.0724,-10.9266,0;.4275,-1.2866,0;2.8234,-7.5006,0;2.6268,-6.8882,0;5.2845,-7.467,0;4.851,-7.9422,0;2.918,-1.0732,0;2.2806,-1.2767,0;2.8039,-6.0763,0;3.2345,-5.6,0;5.2675,-6.0428,0;5.4611,-6.655,0;3.4361,-8.0543,0;4.1574,.2773,0;3.4919,1.0238,0;4.1979,.9833,0;4.7092,-.8225,0;4.0364,-1.5623,0;

Duplicates DB11637_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11637_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11637_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11637_t0.sdf

Formula	C₂₅H₂₅F₃N₄O₆
MW	534.5
InChIKey	XDAOLTSRNUSPPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	5.4474
PSA	107.64
MR	132.919
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.36002
PM7_Total_Energy_ev	-7316.52404
PM7_Electronic_Energy_ev	-57854.60667
PM7_Dipole_Debye	12.16893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	511.45
PM7_COSMO_Volue_cubic_ang	583.17
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.5905401462257935
OPENEYE_Name	(2~{R})-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidyl]phenoxy]methyl]-3~{H}-imidazo[2,1-b]oxazole
SMILES	c1cc(ccc1N2CCC(CC2)Oc3ccc(cc3)OC(F)(F)F)OCC4(Cn5cc(nc5O4)[N+](=O)[O-])C
Canonical_SMILES	FC(Oc1ccc(cc1)O[C@@H]1CCN(CC1)c1ccc(cc1)OC[C@]1(C)Oc2n(C1)cc(n2)[N](=O)O)(F)F
InChI	1/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3
InChI_3D	1S/C25H26F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3,(H,33,34)/t24-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,16,17,19,20,9,18,24,10,12,11,21,13,14,15,22,25,36,37,38,26,28,27,29,30,31,34,33,35,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27,28)(33,34)/CRV:32.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9;;;;;s16;s17;s16s17;s18;s22;s22;;s14d15;s9s15s18;s10s19s20;s14;s29;d29;s15s22;s11s21;s12s24;s13s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;/rC:3.7302,-4.1359,0;5.4255,-4.5052,0;3.9441,-3.1538,0;5.6394,-3.523,0;4.5755,-11.0274,0;3.1097,-10.0992,0;4.0378,-11.8767,0;2.5719,-10.9485,0;.5842,-.8118,0;4.472,-4.8067,0;4.1087,-10.143,0;4.8998,-2.8423,0;3.0332,-11.8415,0;;1.5413,.493,0;3.0896,-7.0774,0;4.7849,-7.4466,0;2.4863,-.821,0;3.3035,-6.0952,0;4.9988,-6.4644,0;3.8314,-7.7481,0;3.0782,-.0149,0;3.8247,.6505,0;4.3728,-1.1924,0;2.5612,-14.2058,0;.5915,.8064,0;1.5367,-.5071,0;4.2592,-5.7838,0;-1,.0045,0;-1.5039,-.8592,0;-1.4961,.8728,0;2.4944,.797,0;4.6437,-9.2981,0;5.1126,-1.8652,0;2.097,-13.3201,0;3.447,-13.7416,0;1.6755,-14.67,0;3.0254,-15.0915,0;3.2542,-4.2888,0;5.7949,-4.8421,0;3.5733,-2.8184,0;6.1161,-3.3723,0;5.0751,-11.0471,0;2.8782,-9.656,0;4.2712,-12.3189,0;2.0724,-10.9266,0;.4275,-1.2866,0;2.8234,-7.5006,0;2.6268,-6.8882,0;5.2845,-7.467,0;4.851,-7.9422,0;2.918,-1.0732,0;2.2806,-1.2767,0;2.8039,-6.0763,0;3.2345,-5.6,0;5.2675,-6.0428,0;5.4611,-6.655,0;3.4361,-8.0543,0;4.1574,.2773,0;3.4919,1.0238,0;4.1979,.9833,0;4.7092,-.8225,0;4.0364,-1.5623,0;
Duplicates	DB11637_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11637_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11637_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11637_t0.sdf