CHEMBL100184_p0 (205) |
Formula | C18H22N2O2 |
MW | 298.38 |
InChIKey | SCDIWVGKOSRIOY-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 46 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.03 |
logP | 3.3915 |
PSA | 45.33 |
MR | 93.2082 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -31.94151 |
PM7_Total_Energy_ev | -3470.25714 |
PM7_Electronic_Energy_ev | -25865.09216 |
PM7_Dipole_Debye | 4.95881 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.494 |
PM7_LUMO_Energy_ev | -0.479 |
PM7_COSMO_Area_square_ang | 341.64 |
PM7_COSMO_Volue_cubic_ang | 373.31 |
PM7_Electron_Affinity_ev | 0.479 |
PM7_Ionization_Energy_ev | 8.494 |
PM7_Energy_Gap_ev | 8.015 |
PM7_Global_Hardness_ev | 4.0075 |
PM7_Global_Softness_ev | 0.2495321272613849 |
PM7_Chemical_Potential_ev | -4.4865 |
PM7_Electronigativity_ev | 4.4865 |
PM7_Back_Donation_Energy_ev | -1.001875 |
PM7_Electrophilicity_ev | 2.5113764504054896 |
OPENEYE_Name | methyl 3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carboxylate |
SMILES | c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCCN(C3)CCC |
Canonical_SMILES | CCCN1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)OC |
InChI | 1/C18H22N2O2/c1-3-8-20-9-4-5-14(12-20)16-11-19-17-7-6-13(10-15(16)17)18(21)22-2/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3 |
InChI_3D | 1S/C18H22N2O2/c1-3-8-20-9-4-5-14(12-20)16-11-19-17-7-6-13(10-15(16)17)18(21)22-2/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3 |
AuxInfo | 1/0/N:15,16,17,12,9,1,2,18,14,3,4,13,7,10,5,6,8,11,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;;s15;s17;s4s8;s13s14s18;d11;s11s16;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.234,-3.0567,0;-2.5974,-.5038,0;6.2562,-2.8474,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0; |
Duplicates | CHEMBL100184_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100184_p0.sdf |