CHEMBL100377 (399) |
Formula | C23H26Cl2N2O |
MW | 417.38 |
InChIKey | CEQBAMJVNWVQBR-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 56 |
Rotat_Bonds | 9 |
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 | 6.52 |
logP | 6.7229 |
PSA | 36.1 |
MR | 120.273 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -30.91701 |
PM7_Total_Energy_ev | -4378.22562 |
PM7_Electronic_Energy_ev | -37884.73425 |
PM7_Dipole_Debye | 6.0539 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.681 |
PM7_LUMO_Energy_ev | -0.908 |
PM7_COSMO_Area_square_ang | 422.95 |
PM7_COSMO_Volue_cubic_ang | 517.27 |
PM7_Electron_Affinity_ev | 0.908 |
PM7_Ionization_Energy_ev | 8.681 |
PM7_Energy_Gap_ev | 7.773 |
PM7_Global_Hardness_ev | 3.8865 |
PM7_Global_Softness_ev | 0.2573009134182426 |
PM7_Chemical_Potential_ev | -4.7945 |
PM7_Electronigativity_ev | 4.7945 |
PM7_Back_Donation_Energy_ev | -0.971625 |
PM7_Electrophilicity_ev | 2.957317670140229 |
OPENEYE_Name | 3-[5-chloro-2-(4-chlorophenyl)-1~{H}-indol-3-yl]-~{N},~{N}-dipropyl-propanamide |
SMILES | c1cc(ccc1c2c(c3cc(ccc3[nH]2)Cl)CCC(=O)N(CCC)CCC)Cl |
Canonical_SMILES | CCCN(C(=O)CCc1c([nH]c2c1cc(Cl)cc2)c1ccc(cc1)Cl)CCC |
InChI | 1/C23H26Cl2N2O/c1-3-13-27(14-4-2)22(28)12-10-19-20-15-18(25)9-11-21(20)26-23(19)16-5-7-17(24)8-6-16/h5-9,11,15,26H,3-4,10,12-14H2,1-2H3 |
InChI_3D | 1S/C23H26Cl2N2O/c1-3-13-27(14-4-2)22(28)12-10-19-20-15-18(25)9-11-21(20)26-23(19)16-5-7-17(24)8-6-16/h5-9,11,15,26H,3-4,10,12-14H2,1-2H3 |
AuxInfo | 1/0/N:16,17,20,21,1,2,4,5,6,18,3,19,22,23,7,9,12,13,10,8,11,15,14,27,28,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;;s10;s15s18;s16;s17;s20;s21;s11s14;s15s22s23;d15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;.0171,-3.2849,0;3.8785,-6.762,0;3.0028,-1.2636,0;3.3117,-2.2146,0;.9953,-3.4929,0;3.5695,-5.811,0;1.9734,-3.7009,0;3.2605,-4.8599,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;.1211,-2.7959,0;-.0868,-3.774,0;-.4719,-3.181,0;4.354,-6.6076,0;3.4029,-6.9165,0;4.0329,-7.2376,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;.8913,-3.982,0;1.0992,-3.0038,0;3.094,-5.9655,0;4.045,-5.6565,0;1.8694,-4.1899,0;2.0774,-3.2118,0;2.785,-5.0144,0;3.7361,-4.7054,0;2.8483,1.7924,0; |
Duplicates | CHEMBL100377 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100377.sdf |