CHEMBL5199743_s0_p7 (2542738) |
Formula | C14H18NO |
MW | 216.3 |
InChIKey | STRVIZPVROUMLH-DZZXAURENA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 35 |
Rotat_Bonds | 3 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.88 |
logP | 1.3429 |
PSA | 25.84 |
MR | 66.5894 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 177.23364 |
PM7_Total_Energy_ev | -2435.96307 |
PM7_Electronic_Energy_ev | -17033.21846 |
PM7_Dipole_Debye | 7.16297 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.422 |
PM7_LUMO_Energy_ev | -3.993 |
PM7_COSMO_Area_square_ang | 256.8 |
PM7_COSMO_Volue_cubic_ang | 288.9 |
PM7_Electron_Affinity_ev | 3.993 |
PM7_Ionization_Energy_ev | 12.422 |
PM7_Energy_Gap_ev | 8.429 |
PM7_Global_Hardness_ev | 4.2145 |
PM7_Global_Softness_ev | 0.23727607070826906 |
PM7_Chemical_Potential_ev | -8.2075 |
PM7_Electronigativity_ev | 8.2075 |
PM7_Back_Donation_Energy_ev | -1.053625 |
PM7_Electrophilicity_ev | 7.991820648950053 |
OPENEYE_Name | [(4~{R})-3,3-dimethylchroman-4-yl]-prop-2-ynyl-ammonium |
SMILES | C#CC[NH2+]C1c2ccccc2OCC1(C)C |
Canonical_SMILES | C#CC[NH2+][C@H]1c2ccccc2OCC1(C)C |
InChI | 1/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3/p+1/fC14H18NO/h15H/q+1 |
InChI_3D | 1S/C14H17NO/c1-4-9-15-13-11-7-5-6-8-12(11)16-10-14(13,2)3/h1,5-8,13,15H,9-10H2,2-3H3/p+1/t13-/m0/s1 |
AuxInfo | 1/1/N:1,12,13,2,3,4,5,6,14,9,7,8,10,11,15,16/E:(2,3)/F:m/E:m/rA:34cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s7;s9s10;s11;s11;s2;s10s14;s8s9;s1;s3;s4;s5;s6;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:.0244,-3.5614,0;.6689,-2.7969,0;;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;3.8152,-.9444,0;1.3135,-2.0323,0;1.958,-1.2678,0;2.6052,1.5109,0;-.2979,-3.9437,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;5.1144,.7891,0;5.6928,.3822,0;5.2859,-.1961,0;4.2856,-.7748,0;3.3448,-1.1139,0;3.9847,-1.4147,0;.9312,-1.71,0;1.6958,-2.3546,0;2.3403,-1.59,0;1.5758,-.9455,0; |
Duplicates | CHEMBL5199743_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199743_s0_p7.sdf |