CHEMBL100103 (106) |
Formula | C24H30N2O |
MW | 362.51 |
InChIKey | BQTZSYWEYWBRNP-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 57 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 59 |
Rotat_Bonds | 8 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.79 |
logP | 5.6428 |
PSA | 36.1 |
MR | 115.378 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -22.3359 |
PM7_Total_Energy_ev | -4021.29624 |
PM7_Electronic_Energy_ev | -36137.15679 |
PM7_Dipole_Debye | 4.67798 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.071 |
PM7_LUMO_Energy_ev | -0.091 |
PM7_COSMO_Area_square_ang | 402.93 |
PM7_COSMO_Volue_cubic_ang | 477.55 |
PM7_Electron_Affinity_ev | 0.091 |
PM7_Ionization_Energy_ev | 8.071 |
PM7_Energy_Gap_ev | 7.98 |
PM7_Global_Hardness_ev | 3.99 |
PM7_Global_Softness_ev | 0.2506265664160401 |
PM7_Chemical_Potential_ev | -4.081 |
PM7_Electronigativity_ev | 4.081 |
PM7_Back_Donation_Energy_ev | -0.9975 |
PM7_Electrophilicity_ev | 2.0870377192982454 |
OPENEYE_Name | 2-[5-methyl-2-(p-tolyl)-1~{H}-indol-3-yl]-~{N},~{N}-dipropyl-acetamide |
SMILES | c1cc(ccc1c2c(c3cc(ccc3[nH]2)C)CC(=O)N(CCC)CCC)C |
Canonical_SMILES | CCCN(C(=O)Cc1c([nH]c2c1cc(C)cc2)c1ccc(cc1)C)CCC |
InChI | 1/C24H30N2O/c1-5-13-26(14-6-2)23(27)16-21-20-15-18(4)9-12-22(20)25-24(21)19-10-7-17(3)8-11-19/h7-12,15,25H,5-6,13-14,16H2,1-4H3 |
InChI_3D | 1S/C24H30N2O/c1-5-13-26(14-6-2)23(27)16-21-20-15-18(4)9-12-22(20)25-24(21)19-10-7-17(3)8-11-19/h7-12,15,25H,5-6,13-14,16H2,1-4H3 |
AuxInfo | 1/0/N:18,19,16,17,21,22,3,4,5,1,2,6,23,24,7,20,10,11,9,8,12,13,15,14,25,26,27/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s8;s6d8;s9d12;;s10;s11;;;s12s15;s18;s19;s21;s22;s13s14;s15s23s24;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;7.2962,.5025,0;-.8653,-.5013,0;3.5695,-5.811,0;-.2918,-2.3339,0;3.0028,-1.2636,0;3.2605,-4.8599,0;.6863,-2.5418,0;2.9515,-3.9088,0;1.6644,-2.7498,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.045,-5.6565,0;3.094,-5.9655,0;3.724,-6.2865,0;-.3958,-2.8229,0;-.1879,-1.8448,0;-.7809,-2.2299,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.785,-5.0144,0;3.7361,-4.7054,0;.7903,-2.0528,0;.5823,-3.0309,0;2.476,-4.0633,0;3.4271,-3.7543,0;1.7684,-2.2607,0;1.5605,-3.2389,0;2.8483,1.7924,0; |
Duplicates | CHEMBL100103 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.sdf |