CHEMBL100104 (107) |
Formula | C20H22N2O2 |
MW | 322.41 |
InChIKey | UAWFDXYDMQQZPT-PKSOQXRJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 24 |
Number_Rings | 3 |
Number_Bonds | 48 |
Rotat_Bonds | 7 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.47 |
logP | 4.0987 |
PSA | 43.26 |
MR | 96.9627 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -26.37319 |
PM7_Total_Energy_ev | -3715.99175 |
PM7_Electronic_Energy_ev | -30251.31055 |
PM7_Dipole_Debye | 4.15117 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.271 |
PM7_LUMO_Energy_ev | -0.391 |
PM7_COSMO_Area_square_ang | 335.82 |
PM7_COSMO_Volue_cubic_ang | 408.13 |
PM7_Electron_Affinity_ev | 0.391 |
PM7_Ionization_Energy_ev | 8.271 |
PM7_Energy_Gap_ev | 7.88 |
PM7_Global_Hardness_ev | 3.94 |
PM7_Global_Softness_ev | 0.25380710659898476 |
PM7_Chemical_Potential_ev | -4.331 |
PM7_Electronigativity_ev | 4.331 |
PM7_Back_Donation_Energy_ev | -0.985 |
PM7_Electrophilicity_ev | 2.3804011421319795 |
OPENEYE_Name | ~{N}-[2-(4-methoxy-1-phenyl-indol-2-yl)ethyl]propanamide |
SMILES | c1ccc(cc1)n2c3cccc(c3cc2CCNC(=O)CC)OC |
Canonical_SMILES | CCC(=O)NCCc1cc2c(n1c1ccccc1)cccc2OC |
InChI | 1/C20H22N2O2/c1-3-20(23)21-13-12-16-14-17-18(10-7-11-19(17)24-2)22(16)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/f/h21H |
InChI_3D | 1S/C20H22N2O2/c1-3-20(23)21-13-12-16-14-17-18(10-7-11-19(17)24-2)22(16)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,23) |
AuxInfo | 1/1/N:16,17,19,1,2,3,4,6,7,5,8,18,20,9,12,14,10,11,13,15,22,21,23,24/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s9;s5d10;d6s7;d8s10;d9;;;;s14;s15s16;s18;s11s12s14;s15s20;d15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.624,4.18,0;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,1.5138,0;3.9847,2.4828,0;2.3346,3.0189,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;.868,-.4978,0;3.2858,.5023,0;5.152,-1.9976,0;5.1521,-3.9976,0;.0012,-1.9973,0;4.2858,.5024,0;5.152,-2.9976,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2859,-1.4976,0;6.018,-1.4975,0;.8675,-1.4978,0;3.7785,4.6555,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;-.4327,-.2506,0;2.8483,-.788,0;5.6521,-3.9976,0;4.6521,-3.9976,0;5.1521,-4.4976,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.7858,.5024,0;4.2858,1.0024,0;5.652,-2.9976,0;4.652,-2.9976,0;4.7859,-.4976,0;3.7859,-.4977,0;3.8529,-1.7477,0; |
Duplicates | CHEMBL100104 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.sdf |