CHEMBL100415_p7 (441) |
Formula | C27H32N5O |
MW | 442.58 |
InChIKey | AAXGNXOJOSOUQQ-ZHQNOCKLNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 68 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4 |
logP | 2.72708 |
PSA | 66.36 |
MR | 134.458 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 200.47757 |
PM7_Total_Energy_ev | -4966.97395 |
PM7_Electronic_Energy_ev | -50449.49235 |
PM7_Dipole_Debye | 7.42307 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.062 |
PM7_LUMO_Energy_ev | -3.811 |
PM7_COSMO_Area_square_ang | 426.56 |
PM7_COSMO_Volue_cubic_ang | 581.05 |
PM7_Electron_Affinity_ev | 3.811 |
PM7_Ionization_Energy_ev | 12.062 |
PM7_Energy_Gap_ev | 8.251 |
PM7_Global_Hardness_ev | 4.1255 |
PM7_Global_Softness_ev | 0.24239486122894194 |
PM7_Chemical_Potential_ev | -7.9365 |
PM7_Electronigativity_ev | 7.9365 |
PM7_Back_Donation_Energy_ev | -1.031375 |
PM7_Electrophilicity_ev | 7.633987668161435 |
OPENEYE_Name | (~{R})-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-butyl-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium |
SMILES | C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4ccccc4)CCCC |
Canonical_SMILES | CCCC[N@@H+]([C@H]1CCN(C1=O)Cc1ccccc1)Cc1cncn1Cc1ccc(cc1)C#N |
InChI | 1/C27H31N5O/c1-2-3-14-30(26-13-15-31(27(26)33)18-23-7-5-4-6-8-23)20-25-17-29-21-32(25)19-24-11-9-22(16-28)10-12-24/h4-12,17,21,26H,2-3,13-15,18-20H2,1H3/p+1/fC27H32N5O/h30H/q+1 |
InChI_3D | 1S/C27H31N5O/c1-2-3-14-30(26-13-15-31(27(26)33)18-23-7-5-4-6-8-23)20-25-17-29-21-32(25)19-24-11-9-22(16-28)10-12-24/h4-12,17,21,26H,2-3,13-15,18-20H2,1H3/p+1/t26-/m0/s1 |
AuxInfo | 1/1/N:21,25,26,2,3,4,7,8,5,6,9,10,18,27,19,1,11,23,22,24,12,13,15,14,16,20,17,28,29,32,31,30,33/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;s9d10;d7s8;d11;;;s18;s17s18;;s14;s15;s16;s21;s25;s26;t1;s11d12;s12s16s22;s17s19s23;s20s24s27;d17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:.493,6.553,0;-8.7485,4.8137,0;-7.9429,5.4061,0;-8.6441,3.8191,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0234,4.9998,0;-7.7247,3.4129,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.9097,4.0011,0;-.3065,.9519,0;-4.8677,2.2152,0;-3.4672,3.0248,0;-4.2108,3.6958,0;-3.8734,2.1093,0;-3.4435,-2.2355,0;.4992,2.5426,0;-5.995,3.5969,0;-1.2577,1.2606,0;-3.1348,-1.2843,0;-2.8262,-.3332,0;-2.5175,.618,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0803,3.1928,0;-2.2089,1.5692,0;-5.5356,1.471,0;-9.2059,5.0158,0;-7.9972,5.9031,0;-9.0482,3.5247,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6206,5.296,0;-7.6725,2.9156,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.1732,3.4292,0;-3.0341,2.775,0;-4.5047,4.1003,0;-3.839,4.0302,0;-3.9776,1.6203,0;-3.919,-2.0812,0;-2.9679,-2.3898,0;-3.5978,-2.7111,0;.9992,2.5434,0;-.0008,2.5418,0;-5.7929,4.0543,0;-6.1971,3.1396,0;-1.1034,1.7361,0;-1.412,.785,0;-2.6592,-1.4387,0;-3.6104,-1.13,0;-2.3506,-.4875,0;-3.3017,-.1788,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.0545,2.0448,0; |
Duplicates | CHEMBL100415_p7;CHEMBL1796666_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p7.sdf |