CHEMBL100415_p0 (440) |
Formula | C27H31N5O |
MW | 441.57 |
InChIKey | AAXGNXOJOSOUQQ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 64 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 67 |
Rotat_Bonds | 10 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4 |
logP | 4.14418 |
PSA | 65.16 |
MR | 133.2 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 64.01229 |
PM7_Total_Energy_ev | -4959.68707 |
PM7_Electronic_Energy_ev | -49150.47621 |
PM7_Dipole_Debye | 2.73886 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.927 |
PM7_LUMO_Energy_ev | -0.945 |
PM7_COSMO_Area_square_ang | 437.56 |
PM7_COSMO_Volue_cubic_ang | 584.12 |
PM7_Electron_Affinity_ev | 0.945 |
PM7_Ionization_Energy_ev | 8.927 |
PM7_Energy_Gap_ev | 7.982 |
PM7_Global_Hardness_ev | 3.991 |
PM7_Global_Softness_ev | 0.2505637684790779 |
PM7_Chemical_Potential_ev | -4.936 |
PM7_Electronigativity_ev | 4.936 |
PM7_Back_Donation_Energy_ev | -0.99775 |
PM7_Electrophilicity_ev | 3.0523798546730143 |
OPENEYE_Name | 4-[[5-[[[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-butyl-amino]methyl]imidazol-1-yl]methyl]benzonitrile |
SMILES | C(#N)c1ccc(cc1)Cn2cncc2CN(C3C(=O)N(CC3)Cc4ccccc4)CCCC |
Canonical_SMILES | CCCCN([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 |
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/t26-/m0/s1 |
AuxInfo | 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.493,6.553,0;-6.8592,-4.0583,0;-5.882,-4.271,0;-7.169,-3.1075,0;1.3628,5.0568,0;-.3722,5.0542,0;-5.2079,-3.5254,0;-6.4949,-2.3619,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-5.5109,-2.567,0;-.3065,.9519,0;-4.3738,-.1041,0;-2.765,-.2728,0;-3.1706,-1.1885,0;-3.5089,.3977,0;-3.042,5.4815,0;.4992,2.5426,0;-4.8403,-1.8252,0;-1.2577,1.2606,0;-2.8337,4.5034,0;-2.6254,3.5253,0;-2.4171,2.5473,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-4.1697,-1.0834,0;-2.2089,1.5692,0;-5.287,.3035,0;-7.1945,-4.4292,0;-5.7292,-4.7471,0;-7.658,-3.0033,0;1.7951,5.3081,0;-.8052,5.3041,0;-4.7193,-3.6318,0;-6.6499,-1.8865,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.3317,-.5223,0;-2.4712,.1318,0;-3.2743,-1.6777,0;-2.6949,-1.3425,0;-3.8033,.8019,0;-3.531,5.3773,0;-2.553,5.5856,0;-3.1462,5.9705,0;.9992,2.5434,0;-.0008,2.5418,0;-4.4694,-2.1605,0;-5.2112,-1.4899,0;-1.1034,1.7361,0;-1.412,.785,0;-2.3447,4.6075,0;-3.3228,4.3993,0;-2.1364,3.6295,0;-3.1145,3.4212,0;-1.9281,2.6514,0;-2.9062,2.4431,0; |
Duplicates | CHEMBL100415_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100415_p0.sdf |