CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09143 (8777)

Formula C₂₆H₂₆F₃N₃O₃

MW 485.51

InChIKey VZZJRYRQSPEMTK-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.9595

PSA 63.69

MR 130.877

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.02783

PM7_Total_Energy_ev -6386.37612

PM7_Electronic_Energy_ev -50347.47163

PM7_Dipole_Debye 5.09237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 487.83

PM7_COSMO_Volue_cubic_ang 556.11

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.53856859676578

OPENEYE_Name ~{N}-[6-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-3-pyridyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide

SMILES c1cc(c(c(c1)C(=O)Nc2ccc(nc2)N3CC(OC(C3)C)C)C)c4ccc(cc4)OC(F)(F)F

Canonical_SMILES C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)NC(=O)c1cccc(c1C)c1ccc(cc1)OC(F)(F)F

InChI 1/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/f/h31H

InChI_3D 1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+

AuxInfo 1/1/N:24,25,23,1,2,5,3,4,6,7,8,9,10,19,20,21,22,14,11,15,16,12,13,17,18,26,33,34,35,27,29,28,30,31,32/E:(1,2)(7,8)(10,11)(14,15)(16,17)(27,28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;s3d4;s2s11;d5;d12s13;s6d10;s7d8;s9;s13;;;s19;s20;s14;s21;s22;;s10d17;s17s19s20;s15s18;d18;s21s22;s16s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:4.3257,-1.5128,0;5.1954,-1.0191,0;7.5826,.3411,0;6.7262,1.85,0;3.4604,-1.0115,0;;8.4568,.8372,0;7.6004,2.3461,0;-.8675,.4975,0;.8675,1.5027,0;6.7218,.8499,0;5.1998,-.0139,0;3.4648,-.0063,0;4.3346,.4976,0;.8675,.4975,0;8.4702,1.8423,0;-.8675,1.5027,0;2.5995,.495,0;-1.735,3.0002,0;-2.5981,1.4951,0;-2.6071,3.5002,0;-3.4701,1.9951,0;4.339,1.4976,0;-1.4835,4.8419,0;-5.1956,2.2871,0;10.8544,2.1998,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;2.601,1.495,0;-3.479,3.0002,0;9.9921,2.7061,0;10.3481,1.3375,0;11.3608,3.0621,0;11.7168,1.6934,0;4.3235,-2.0128,0;5.627,-1.2716,0;7.5782,-.1589,0;6.2947,2.1025,0;3.0267,-1.2602,0;0,-.5,0;8.8873,.5828,0;7.6026,2.8461,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.2426,2.9139,0;-1.565,3.4704,0;-2.918,1.1108,0;-2.2748,1.1136,0;-2.9281,3.8835,0;-3.6388,1.5244,0;4.839,1.4954,0;4.3412,1.9976,0;3.839,1.4998,0;-1.1002,4.5209,0;-1.8668,5.1629,0;-1.1625,5.2252,0;-5.1121,2.7801,0;-5.279,1.7941,0;-5.6886,2.3705,0;1.7321,-.5038,0;

Duplicates DB09143

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09143.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09143.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09143.sdf

Formula	C₂₆H₂₆F₃N₃O₃
MW	485.51
InChIKey	VZZJRYRQSPEMTK-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.9595
PSA	63.69
MR	130.877
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.02783
PM7_Total_Energy_ev	-6386.37612
PM7_Electronic_Energy_ev	-50347.47163
PM7_Dipole_Debye	5.09237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	487.83
PM7_COSMO_Volue_cubic_ang	556.11
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.53856859676578
OPENEYE_Name	~{N}-[6-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]-3-pyridyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILES	c1cc(c(c(c1)C(=O)Nc2ccc(nc2)N3CC(OC(C3)C)C)C)c4ccc(cc4)OC(F)(F)F
Canonical_SMILES	C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)NC(=O)c1cccc(c1C)c1ccc(cc1)OC(F)(F)F
InChI	1/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/f/h31H
InChI_3D	1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
AuxInfo	1/1/N:24,25,23,1,2,5,3,4,6,7,8,9,10,19,20,21,22,14,11,15,16,12,13,17,18,26,33,34,35,27,29,28,30,31,32/E:(1,2)(7,8)(10,11)(14,15)(16,17)(27,28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;s3d4;s2s11;d5;d12s13;s6d10;s7d8;s9;s13;;;s19;s20;s14;s21;s22;;s10d17;s17s19s20;s15s18;d18;s21s22;s16s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:4.3257,-1.5128,0;5.1954,-1.0191,0;7.5826,.3411,0;6.7262,1.85,0;3.4604,-1.0115,0;;8.4568,.8372,0;7.6004,2.3461,0;-.8675,.4975,0;.8675,1.5027,0;6.7218,.8499,0;5.1998,-.0139,0;3.4648,-.0063,0;4.3346,.4976,0;.8675,.4975,0;8.4702,1.8423,0;-.8675,1.5027,0;2.5995,.495,0;-1.735,3.0002,0;-2.5981,1.4951,0;-2.6071,3.5002,0;-3.4701,1.9951,0;4.339,1.4976,0;-1.4835,4.8419,0;-5.1956,2.2871,0;10.8544,2.1998,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;2.601,1.495,0;-3.479,3.0002,0;9.9921,2.7061,0;10.3481,1.3375,0;11.3608,3.0621,0;11.7168,1.6934,0;4.3235,-2.0128,0;5.627,-1.2716,0;7.5782,-.1589,0;6.2947,2.1025,0;3.0267,-1.2602,0;0,-.5,0;8.8873,.5828,0;7.6026,2.8461,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.2426,2.9139,0;-1.565,3.4704,0;-2.918,1.1108,0;-2.2748,1.1136,0;-2.9281,3.8835,0;-3.6388,1.5244,0;4.839,1.4954,0;4.3412,1.9976,0;3.839,1.4998,0;-1.1002,4.5209,0;-1.8668,5.1629,0;-1.1625,5.2252,0;-5.1121,2.7801,0;-5.279,1.7941,0;-5.6886,2.3705,0;1.7321,-.5038,0;
Duplicates	DB09143
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09143.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09143.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09143.sdf