DB00476_p0 (496) |
Formula | C18H19NOS |
MW | 297.41 |
InChIKey | ZEUITGRIYCTCEM-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 42 |
Rotat_Bonds | 6 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.44 |
logP | 5.0218 |
PSA | 49.5 |
MR | 90.0267 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 33.17119 |
PM7_Total_Energy_ev | -3124.3315 |
PM7_Electronic_Energy_ev | -23703.98092 |
PM7_Dipole_Debye | 2.76314 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.393 |
PM7_LUMO_Energy_ev | -0.614 |
PM7_COSMO_Area_square_ang | 318.08 |
PM7_COSMO_Volue_cubic_ang | 373.23 |
PM7_Electron_Affinity_ev | 0.614 |
PM7_Ionization_Energy_ev | 8.393 |
PM7_Energy_Gap_ev | 7.779 |
PM7_Global_Hardness_ev | 3.8895 |
PM7_Global_Softness_ev | 0.2571024553284484 |
PM7_Chemical_Potential_ev | -4.5035 |
PM7_Electronigativity_ev | 4.5035 |
PM7_Back_Donation_Energy_ev | -0.972375 |
PM7_Electrophilicity_ev | 2.607213298624502 |
OPENEYE_Name | (3~{S})-~{N}-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine |
SMILES | c1ccc2c(c1)cccc2OC(c3cccs3)CCNC |
Canonical_SMILES | CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2 |
InChI | 1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 |
InChI_3D | 1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 |
AuxInfo | 1/0/N:15,1,2,3,4,5,7,6,8,9,16,17,10,11,12,13,18,14,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;d4;d5s7;d6s11;d8s12;d9;;;s16;s14s16;s15s17;s13s18;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:2.2052,6.3731,0;1.5332,5.6249,0;4.789,4.0497,0;;3.1835,6.1636,0;1.8396,4.6672,0;4.4758,5.0045,0;4.116,3.3023,0;1.0015,0,0;-.3065,.9518,0;3.4976,5.2124,0;2.8246,4.4651,0;3.1299,3.5098,0;1.3133,.9518,0;3.1615,-1.078,0;3.2163,1.5672,0;3.524,.6157,0;2.2648,1.2595,0;3.8316,-.3358,0;1.9571,2.211,0;.5008,1.5426,0;2.0508,6.8487,0;1.0443,5.7297,0;5.2782,3.9464,0;-.2944,-.4041,0;3.5175,6.5357,0;1.5055,4.2952,0;4.8098,5.3765,0;4.271,2.8269,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5326,-1.4131,0;2.7904,-.7429,0;2.8264,-1.4491,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;3.9997,.7695,0;2.4186,.7837,0;4.3206,-.4405,0; |
Duplicates | DB00476_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.sdf |