CHEMBL100320_s0_p7 (343) |
Formula | C28H42FN8O4S |
MW | 605.75 |
InChIKey | CFOZOOXNCIABHM-UMCKADBRNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 84 |
Number_Heavy_Atoms | 42 |
Number_Rings | 2 |
Number_Bonds | 85 |
Rotat_Bonds | 21 |
Unbranched_Chain | 4 |
Chiral_Centers | 3 |
ONatoms | 12 |
HB_Donor | 6 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 9 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 7 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | 2.29 |
logP | 5.2366 |
PSA | 221.6 |
MR | 160.731 |
ABS | 0.17 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -53.41542 |
PM7_Total_Energy_ev | -7314.86101 |
PM7_Electronic_Energy_ev | -78856.20085 |
PM7_Dipole_Debye | 19.92767 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.475 |
PM7_LUMO_Energy_ev | -3.412 |
PM7_COSMO_Area_square_ang | 568.08 |
PM7_COSMO_Volue_cubic_ang | 751.4 |
PM7_Electron_Affinity_ev | 3.412 |
PM7_Ionization_Energy_ev | 11.475 |
PM7_Energy_Gap_ev | 8.063 |
PM7_Global_Hardness_ev | 4.0315 |
PM7_Global_Softness_ev | 0.24804663276696018 |
PM7_Chemical_Potential_ev | -7.4435 |
PM7_Electronigativity_ev | 7.4435 |
PM7_Back_Donation_Energy_ev | -1.007875 |
PM7_Electrophilicity_ev | 6.871597699367481 |
OPENEYE_Name | [amino-[[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[(4-fluorophenyl)methylcarbamoylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-5-thiazol-2-yl-pentyl]amino]methylene]ammonium |
SMILES | c1cc(ccc1CNC(=O)NC(C(=O)NC(C(=O)NC(C(=O)c2nccs2)CCCNC(=[NH2+])N)C(C)C)CC(C)C)F |
Canonical_SMILES | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=[NH2])N)C(C)C)NC(=O)NCc1ccc(cc1)F)C |
InChI | 1/C28H41FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22H,5-6,11,14-15H2,1-4H3,(H,35,40)(H,37,39)(H4,30,31,33)(H2,34,36,41)/p+1/fC28H42FN8O4S/h33-37H,30-31H2/q+1 |
InChI_3D | 1S/C28H42FN8O4S/c1-16(2)14-21(36-28(41)34-15-18-7-9-19(29)10-8-18)24(39)37-22(17(3)4)25(40)35-20(6-5-11-33-27(30)31)23(38)26-32-12-13-42-26/h7-10,12-13,16-17,20-22,33H,5-6,11,14-15,30-31H2,1-4H3,(H,35,40)(H,37,39)(H2,34,36,41)/t20-,21-,22-/m0/s1 |
AuxInfo | 1/1/N:15,16,17,18,20,21,1,2,3,4,23,5,6,22,19,27,28,7,8,24,26,25,10,12,11,9,13,14,41,30,31,29,34,35,32,36,33,37,39,38,40,42/E:(1,2)(3,4)(7,8)(9,10)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;;;;;;;;s7;;s20;;s20;s10s21;s11;s12s22;s15s16s22;s17s18s25;s5d9;d13;s13;s11s24;s12s25;s13s23;s14s19;s14s26;d10;d11;d12;d14;s8;s6s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s31;s31;s32;s33;s34;s35;s36;s30;/rC:7.9125,-2.8322,0;9.5633,-2.2983,0;8.2219,-3.7886,0;9.8727,-3.2547,0;;-.3065,.9519,0;8.5848,-2.0919,0;9.2035,-4.0047,0;1.3131,.9519,0;2.9782,1.4905,0;4.473,1.3077,0;5.4966,.203,0;3.282,7.0499,0;6.9914,.0202,0;7.1021,2.9274,0;6.3334,4.1145,0;3.875,-.847,0;2.4627,-.9191,0;8.2771,-1.1404,0;3.6058,4.4241,0;3.3966,3.4462,0;5.915,2.1588,0;3.815,5.402,0;3.1874,2.4683,0;3.8029,.5654,0;5.7058,1.1809,0;6.1242,3.1367,0;3.1328,-.1768,0;1.0014,0,0;2.3305,6.7422,0;3.4912,8.0278,0;4.1652,2.2591,0;4.5451,-.1047,0;4.0242,6.3798,0;7.9693,-.189,0;6.6837,.9717,0;3.7204,.8204,0;5.4509,1.0985,0;6.2389,-.4671,0;6.3213,-.722,0;9.5113,-4.9562,0;.5007,1.5426,0;7.4237,-2.7269,0;9.8978,-1.9267,0;7.8857,-4.1588,0;10.3619,-3.3579,0;-.2944,-.4041,0;-.7821,1.1062,0;6.9975,2.4385,0;7.2067,3.4164,0;7.591,2.8228,0;6.8224,4.0099,0;5.8445,4.2191,0;6.4381,4.6035,0;4.2101,-.4758,0;3.54,-1.2181,0;4.2462,-1.182,0;2.8338,-1.2542,0;2.0915,-.584,0;2.1276,-1.2902,0;8.7528,-.9866,0;7.8013,-1.2943,0;3.1169,4.5287,0;4.0947,4.3195,0;2.9076,3.5508,0;3.8855,3.3416,0;6.404,2.0542,0;5.4261,2.2634,0;3.3261,5.5066,0;4.3039,5.2973,0;2.6984,2.5729,0;3.4318,.9005,0;5.2169,1.2855,0;5.6353,3.2413,0;2.7616,.1582,0;2.2259,6.2533,0;3.12,8.3629,0;3.9669,8.1817,0;4.5003,2.6303,0;4.4405,-.5936,0;4.4999,6.5337,0;8.3044,.1822,0;7.0187,1.3428,0;1.9594,7.0772,0; |
Duplicates | CHEMBL100320_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100320_s0_p7.sdf |