CHEMBL100240_p0 (260) |
Formula | C17H19N3 |
MW | 265.36 |
InChIKey | GYKLLBCVDGYMIW-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 3 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.05 |
logP | 3.47658 |
PSA | 42.82 |
MR | 86.6437 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 81.12448 |
PM7_Total_Energy_ev | -2901.86397 |
PM7_Electronic_Energy_ev | -21013.30732 |
PM7_Dipole_Debye | 7.91935 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.666 |
PM7_LUMO_Energy_ev | -0.697 |
PM7_COSMO_Area_square_ang | 314.32 |
PM7_COSMO_Volue_cubic_ang | 341.08 |
PM7_Electron_Affinity_ev | 0.697 |
PM7_Ionization_Energy_ev | 8.666 |
PM7_Energy_Gap_ev | 7.969 |
PM7_Global_Hardness_ev | 3.9845 |
PM7_Global_Softness_ev | 0.25097251850922325 |
PM7_Chemical_Potential_ev | -4.6815 |
PM7_Electronigativity_ev | 4.6815 |
PM7_Back_Donation_Energy_ev | -0.996125 |
PM7_Electrophilicity_ev | 2.7502123541222234 |
OPENEYE_Name | 3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carbonitrile |
SMILES | C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)CCC |
Canonical_SMILES | CCCN1CC(=CCC1)c1c[nH]c2c1cc(cc2)C#N |
InChI | 1/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3 |
InChI_3D | 1S/C17H19N3/c1-2-7-20-8-3-4-14(12-20)16-11-19-17-6-5-13(10-18)9-15(16)17/h4-6,9,11,19H,2-3,7-8,12H2,1H3 |
AuxInfo | 1/0/N:15,16,12,10,2,3,17,14,4,1,5,13,6,11,7,8,9,18,19,20/rA:39cCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;s15;s16;t1;s5s9;s13s14s17;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:-.8653,-.5013,0;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;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.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;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 | CHEMBL100240_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100240_p0.sdf |