CHEMBL100142 (155) |
Formula | C23H35N3O4 |
MW | 417.55 |
InChIKey | ICCVEPPLJYDMDS-JAFMVTPMNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 30 |
Number_Rings | 2 |
Number_Bonds | 66 |
Rotat_Bonds | 15 |
Unbranched_Chain | 8 |
Chiral_Centers | 2 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.5 |
logP | 3.6755 |
PSA | 112.73 |
MR | 121.149 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -199.32981 |
PM7_Total_Energy_ev | -5039.50551 |
PM7_Electronic_Energy_ev | -46160.77641 |
PM7_Dipole_Debye | 4.63026 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.353 |
PM7_LUMO_Energy_ev | -0.353 |
PM7_COSMO_Area_square_ang | 439.51 |
PM7_COSMO_Volue_cubic_ang | 553.37 |
PM7_Electron_Affinity_ev | 0.353 |
PM7_Ionization_Energy_ev | 9.353 |
PM7_Energy_Gap_ev | 9 |
PM7_Global_Hardness_ev | 4.5 |
PM7_Global_Softness_ev | 0.2222222222222222 |
PM7_Chemical_Potential_ev | -4.853 |
PM7_Electronigativity_ev | 4.853 |
PM7_Back_Donation_Energy_ev | -1.125 |
PM7_Electrophilicity_ev | 2.6168454444444444 |
OPENEYE_Name | (2~{S})-~{N}-[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-nonanoyl-pyrrolidine-2-carboxamide |
SMILES | c1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)CCCCCCCC)O |
Canonical_SMILES | CCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O |
InChI | 1/C23H35N3O4/c1-2-3-4-5-6-7-10-21(28)26-15-8-9-20(26)23(30)25-19(22(24)29)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16H2,1H3,(H2,24,29)(H,25,30)/f/h25H,24H2 |
InChI_3D | 1S/C23H35N3O4/c1-2-3-4-5-6-7-10-21(28)26-15-8-9-20(26)23(30)25-19(22(24)29)16-17-11-13-18(27)14-12-17/h11-14,19-20,27H,2-10,15-16H2,1H3,(H2,24,29)(H,25,30)/t19-,20-/m0/s1 |
AuxInfo | 1/1/N:14,17,19,21,22,20,18,10,11,16,1,2,3,4,12,15,5,6,23,13,8,9,7,25,26,24,30,28,29,27/E:(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;s5;s8;s14;s16;s17;s18;s19;s20s21;s9s15;s8s12s13;s9;s7s23;d7;d8;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s30;/rC:4.2242,4.3918,0;2.4984,4.2134,0;4.1208,5.3916,0;2.395,5.2133,0;3.4124,3.8077,0;3.2057,5.8075,0;2.9108,.2372,0;.4993,2.5426,0;4.6127,1.9211,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.435,6.532,0;3.5152,2.813,0;-.3675,3.0413,0;-5.5682,6.0333,0;-1.2343,3.54,0;-4.7015,5.5347,0;-2.1011,4.0386,0;-3.8347,5.036,0;-2.9679,4.5373,0;3.618,1.8183,0;.5008,1.5426,0;5.1991,1.1111,0;3.7208,.8236,0;3.0136,-.7575,0;1.3645,3.0439,0;5.021,2.8339,0;3.1029,6.8022,0;4.6803,4.1869,0;2.0938,3.9196,0;4.5267,5.6836,0;1.938,5.4161,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-6.1857,6.9654,0;-6.6844,6.0986,0;-6.8684,6.7813,0;3.0179,2.7616,0;4.0126,2.8644,0;-.6169,2.6079,0;-.1182,3.4747,0;-5.3189,6.4667,0;-5.8176,5.5999,0;-1.4836,3.1066,0;-.985,3.9733,0;-4.4521,5.968,0;-4.9508,5.1013,0;-2.3504,3.6052,0;-1.8518,4.472,0;-3.5853,5.4694,0;-4.084,4.6026,0;-3.2172,4.1039,0;-2.7185,4.9707,0;3.1207,1.7669,0;4.9949,.6547,0;5.6964,1.1625,0;4.1772,.6194,0;3.508,7.0954,0; |
Duplicates | CHEMBL100142 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100142.sdf |