CompChem-Database: details for selected entry

DB13384_p0 (11127)

FormulaC21H25N
MW291.44
InChIKeyGWWLWDURRGNSRS-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds49
Rotat_Bonds3
Unbranched_Chain3
Chiral_Centers0
ONatoms1
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors1
Lipinski_Violations1
XLogP30
XLogP5.35
logP4.7093
PSA3.24
MR95.652
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol46.17457
PM7_Total_Energy_ev-3102.43671
PM7_Electronic_Energy_ev-25672.08458
PM7_Dipole_Debye1.88975
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.694
PM7_LUMO_Energy_ev-0.142
PM7_COSMO_Area_square_ang339.44
PM7_COSMO_Volue_cubic_ang393.09
PM7_Electron_Affinity_ev0.142
PM7_Ionization_Energy_ev8.694
PM7_Energy_Gap_ev8.552
PM7_Global_Hardness_ev4.276
PM7_Global_Softness_ev0.23386342376052385
PM7_Chemical_Potential_ev-4.418
PM7_Electronigativity_ev4.418
PM7_Back_Donation_Energy_ev-1.069
PM7_Electrophilicity_ev2.2823578110383536
OPENEYE_Name3-(10,10-dimethyl-9-anthrylidene)-~{N},~{N}-dimethyl-propan-1-amine
SMILESc1ccc2c(c1)C(=CCCN(C)C)c3ccccc3C2(C)C
Canonical_SMILESCN(CCC=C1c2ccccc2C(c2c1cccc2)(C)C)C
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesDB13384_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