DB13384_p0 (11127) |
Formula | C21H25N |
MW | 291.44 |
InChIKey | GWWLWDURRGNSRS-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 49 |
Rotat_Bonds | 3 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 1 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.35 |
logP | 4.7093 |
PSA | 3.24 |
MR | 95.652 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 46.17457 |
PM7_Total_Energy_ev | -3102.43671 |
PM7_Electronic_Energy_ev | -25672.08458 |
PM7_Dipole_Debye | 1.88975 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.694 |
PM7_LUMO_Energy_ev | -0.142 |
PM7_COSMO_Area_square_ang | 339.44 |
PM7_COSMO_Volue_cubic_ang | 393.09 |
PM7_Electron_Affinity_ev | 0.142 |
PM7_Ionization_Energy_ev | 8.694 |
PM7_Energy_Gap_ev | 8.552 |
PM7_Global_Hardness_ev | 4.276 |
PM7_Global_Softness_ev | 0.23386342376052385 |
PM7_Chemical_Potential_ev | -4.418 |
PM7_Electronigativity_ev | 4.418 |
PM7_Back_Donation_Energy_ev | -1.069 |
PM7_Electrophilicity_ev | 2.2823578110383536 |
OPENEYE_Name | 3-(10,10-dimethyl-9-anthrylidene)-~{N},~{N}-dimethyl-propan-1-amine |
SMILES | c1ccc2c(c1)C(=CCCN(C)C)c3ccccc3C2(C)C |
Canonical_SMILES | CN(CCC=C1c2ccccc2C(c2c1cccc2)(C)C)C |
InChI | 1/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 |
InChI_3D | 1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 |
AuxInfo | 1/0/N:16,17,18,19,1,2,3,4,20,5,6,14,7,8,21,13,9,10,11,12,15,22/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)/rA:47nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11s12;s15;s15;;;s14;s20;s18s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6028,-1.4989,0;2.6012,1.5123,0;1.9555,2.2759,0;3.724,2.8546,0;5.1985,-4.0014,0;6.066,-2.5022,0;3.4684,-1.9997,0;4.3339,-2.5005,0;5.1995,-3.0014,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.1696,-1.7485,0;1.5737,1.953,0;1.6326,2.6577,0;2.3373,2.5987,0;3.3405,3.1754,0;4.1075,2.5338,0;4.0448,3.2381,0;4.6985,-4.0009,0;5.6985,-4.0018,0;5.1981,-4.5014,0;5.8164,-2.0689,0;6.3156,-2.9354,0;6.4992,-2.2526,0;3.7188,-1.5669,0;3.218,-2.4325,0;4.0835,-2.9333,0;4.5844,-2.0678,0; |
Duplicates | DB13384_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p0.sdf |