DB15674_p7 (12587) |
Formula | C23H23F4N4O |
MW | 447.46 |
InChIKey | JOPCJJSYRPUEDS-PXZZIFKENA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 59 |
Rotat_Bonds | 6 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.24 |
logP | 3.9032 |
PSA | 65.77 |
MR | 116.56 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -2.16666 |
PM7_Total_Energy_ev | -6031.23687 |
PM7_Electronic_Energy_ev | -48757.99684 |
PM7_Dipole_Debye | 26.39273 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.07 |
PM7_LUMO_Energy_ev | -4.047 |
PM7_COSMO_Area_square_ang | 428.81 |
PM7_COSMO_Volue_cubic_ang | 506.6 |
PM7_Electron_Affinity_ev | 4.047 |
PM7_Ionization_Energy_ev | 11.07 |
PM7_Energy_Gap_ev | 7.023 |
PM7_Global_Hardness_ev | 3.5115 |
PM7_Global_Softness_ev | 0.28477858465043426 |
PM7_Chemical_Potential_ev | -7.5585 |
PM7_Electronigativity_ev | 7.5585 |
PM7_Back_Donation_Energy_ev | -0.877875 |
PM7_Electrophilicity_ev | 8.134831589064502 |
OPENEYE_Name | [2-[(6'-fluoro-2'-oxo-spiro[cyclopropane-1,3'-indoline]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazol-5-yl]methylammonium |
SMILES | c1cc(cc2c1C3(C(=O)N2Cc4nc5cc(ccc5n4CCCC(F)(F)F)C[NH3+])CC3)F |
Canonical_SMILES | [NH3+]Cc1ccc2c(c1)nc(n2CCCC(F)(F)F)CN1c2cc(F)ccc2C2(C1=O)CC2 |
InChI | 1/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2/p+1/fC23H23F4N4O/h28H/q+1 |
InChI_3D | 1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2/p+1 |
AuxInfo | 1/1/N:20,2,4,1,3,21,15,16,22,5,6,18,19,8,12,7,9,10,11,13,14,17,23,29,30,31,32,27,24,25,26,28/E:(7,8)(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s5;s3d9;s6d7;s4d6;;;;s15;s7s14s15s16;s8;s13;;s20;s20;s21;s9d13;s10s13s22;s11s14s19;s18;d14;s12;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s27;/rC:7.5677,.6658,0;;.868,.5079,0;7.3597,1.6439,0;.868,-1.5037,0;5.6656,1.2837,0;6.8246,-.0034,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;5.8735,.3056,0;6.4087,1.9529,0;3.2858,-.5036,0;5.8736,-1.3125,0;7.2315,-1.9169,0;7.8192,-1.1079,0;6.8247,-1.0034,0;-.8653,-1.507,0;4.2858,-.5035,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;2.6938,-1.3184,0;2.6938,.311,0;5.2858,-.5035,0;-1.7306,-2.0082,0;5.5647,-2.2635,0;6.2007,2.931,0;2.979,4.4242,0;4.881,3.8061,0;4.2391,5.0662,0;8.0433,.5113,0;-.4337,.2487,0;.868,1.0079,0;7.7313,1.9785,0;.8677,-2.0037,0;5.19,1.4382,0;7.5788,-2.2766,0;6.817,-2.1965,0;7.957,-.6272,0;8.2686,-1.327,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.7874,2.0586,0;2.8364,2.3676,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0; |
Duplicates | DB15674_p7 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p7.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p7.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15674_p7.sdf |