CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09048_p0 (8690)

Formula C₃₀H₃₂F₆N₄O

MW 578.61

InChIKey WAXQNWCZJDTGBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.79

logP 6.7899

PSA 39.68

MR 154.101

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.07142

PM7_Total_Energy_ev -7951.62049

PM7_Electronic_Energy_ev -76322.11056

PM7_Dipole_Debye 7.62726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 509.48

PM7_COSMO_Volue_cubic_ang 675.02

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.0841171204901294

OPENEYE_Name 2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[6-(4-methylpiperazin-1-yl)-4-(o-tolyl)-3-pyridyl]propanamide

SMILES c1ccc(c(c1)c2cc(ncc2N(C(=O)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)(C)C)C)N4CCN(CC4)C)C

Canonical_SMILES CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C

InChI 1/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

InChI_3D 1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

AuxInfo 1/0/N:23,24,25,26,27,2,1,4,3,21,22,19,20,6,7,8,5,9,12,13,14,15,10,11,16,17,18,28,29,30,36,37,38,39,40,41,31,33,34,32,35/E:(2,3)(10,11)(12,13)(14,15)(21,22)(29,30)(31,32,33,34,35,36)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d5s10;d4s10;d6s7;s6d8;d7s8;d9s11;s5;;;;s19;s20;s12;;;;;s13s18s24s25;s14;s15;s9d17;s17s19s20;s21s22s26;s16s18s27;d18;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;-.8675,.4975,0;4.7599,-3.7582,0;5.6319,-2.2581,0;6.495,-3.7631,0;.8675,1.5027,0;0,-1.75,0;;-.872,-2.25,0;4.7599,-2.7582,0;5.623,-4.2632,0;6.5039,-2.758,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;-2.5981,1.4952,0;-1.7352,3.0001,0;-3.4701,1.9952,0;-2.6071,3.5001,0;-1.7395,-1.7526,0;2.7444,-2.7463,0;3.7469,-1.0157,0;-4.3463,3.4975,0;3.2485,.119,0;3.2456,-1.881,0;5.6187,-5.2632,0;7.3713,-2.2606,0;0,2.0104,0;-1.735,2.0001,0;-3.4788,3.0001,0;2.3818,-.3797,0;1.5136,-1.8784,0;6.6187,-5.2676,0;4.6187,-5.2589,0;5.6143,-6.2632,0;6.8739,-1.3931,0;7.8688,-3.128,0;8.2388,-1.7631,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;-1.3001,.2469,0;4.3262,-4.0069,0;5.6319,-1.7581,0;6.9266,-4.0157,0;1.3012,1.7514,0;-2.2749,1.1137,0;-2.9181,1.1109,0;-1.5651,3.4703,0;-1.2427,2.9139,0;-3.6388,1.5245,0;-3.963,2.0787,0;-2.9282,3.8834,0;-2.2861,3.8835,0;-1.4907,-1.3188,0;-1.9882,-2.1863,0;-2.1732,-1.5038,0;3.177,-2.9969,0;2.3117,-2.4956,0;2.4937,-3.1789,0;3.3142,-.765,0;3.9975,-.583,0;4.1795,-1.2663,0;-4.5951,3.0638,0;-4.0976,3.9313,0;-4.7801,3.7463,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;

Duplicates DB09048_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09048_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09048_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09048_p0.sdf

Formula	C₃₀H₃₂F₆N₄O
MW	578.61
InChIKey	WAXQNWCZJDTGBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.79
logP	6.7899
PSA	39.68
MR	154.101
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.07142
PM7_Total_Energy_ev	-7951.62049
PM7_Electronic_Energy_ev	-76322.11056
PM7_Dipole_Debye	7.62726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	509.48
PM7_COSMO_Volue_cubic_ang	675.02
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.0841171204901294
OPENEYE_Name	2-[3,5-bis(trifluoromethyl)phenyl]-~{N},2-dimethyl-~{N}-[6-(4-methylpiperazin-1-yl)-4-(o-tolyl)-3-pyridyl]propanamide
SMILES	c1ccc(c(c1)c2cc(ncc2N(C(=O)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)(C)C)C)N4CCN(CC4)C)C
Canonical_SMILES	CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C
InChI	1/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
InChI_3D	1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
AuxInfo	1/0/N:23,24,25,26,27,2,1,4,3,21,22,19,20,6,7,8,5,9,12,13,14,15,10,11,16,17,18,28,29,30,36,37,38,39,40,41,31,33,34,32,35/E:(2,3)(10,11)(12,13)(14,15)(21,22)(29,30)(31,32,33,34,35,36)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;d3;d5s10;d4s10;d6s7;s6d8;d7s8;d9s11;s5;;;;s19;s20;s12;;;;;s13s18s24s25;s14;s15;s9d17;s17s19s20;s21s22s26;s16s18s27;d18;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.8721,-3.2501,0;.0089,-3.7551,0;.872,-2.25,0;-.8631,-3.2551,0;-.8675,.4975,0;4.7599,-3.7582,0;5.6319,-2.2581,0;6.495,-3.7631,0;.8675,1.5027,0;0,-1.75,0;;-.872,-2.25,0;4.7599,-2.7582,0;5.623,-4.2632,0;6.5039,-2.758,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;-2.5981,1.4952,0;-1.7352,3.0001,0;-3.4701,1.9952,0;-2.6071,3.5001,0;-1.7395,-1.7526,0;2.7444,-2.7463,0;3.7469,-1.0157,0;-4.3463,3.4975,0;3.2485,.119,0;3.2456,-1.881,0;5.6187,-5.2632,0;7.3713,-2.2606,0;0,2.0104,0;-1.735,2.0001,0;-3.4788,3.0001,0;2.3818,-.3797,0;1.5136,-1.8784,0;6.6187,-5.2676,0;4.6187,-5.2589,0;5.6143,-6.2632,0;6.8739,-1.3931,0;7.8688,-3.128,0;8.2388,-1.7631,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-1.2946,-3.5077,0;-1.3001,.2469,0;4.3262,-4.0069,0;5.6319,-1.7581,0;6.9266,-4.0157,0;1.3012,1.7514,0;-2.2749,1.1137,0;-2.9181,1.1109,0;-1.5651,3.4703,0;-1.2427,2.9139,0;-3.6388,1.5245,0;-3.963,2.0787,0;-2.9282,3.8834,0;-2.2861,3.8835,0;-1.4907,-1.3188,0;-1.9882,-2.1863,0;-2.1732,-1.5038,0;3.177,-2.9969,0;2.3117,-2.4956,0;2.4937,-3.1789,0;3.3142,-.765,0;3.9975,-.583,0;4.1795,-1.2663,0;-4.5951,3.0638,0;-4.0976,3.9313,0;-4.7801,3.7463,0;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;
Duplicates	DB09048_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09048_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09048_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09048_p0.sdf